(1R,7aS)-4-{10-[(1R,7aS)-1-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-octahydropyrrolizin-4-ium-4-yl]decyl}-1-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-octahydropyrrolizin-4-ium dibromide

• ChemBase编号: 207522
• 分子式: C40H74Br2N2O8
• 平均质量: 870.83216
• 单一同位素质量: 868.38119134
• SMILES: [N+]12([C@H]([C@H](COC(=O)[C@@]([C@H](O)C)(C(C)C)O)CC1)CCC2)CCCCCCCCCC[N+]12[C@H]([C@H](COC(=O)[C@@]([C@H](O)C)(C(C)C)O)CC1)CCC2.[Br-].[Br-]
• Canonical SMILES: CC([C@@](C(=O)OC[C@@H]1CC[N+]2([C@H]1CCC2)CCCCCCCCCC[N+]12CCC[C@H]2[C@@H](CC1)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)([C@H](O)C)O)C.[Br-].[Br-]
• InChI: InChI=1S/C40H74N2O8.2BrH/c1-29(2)39(47,31(5)43)37(45)49-27-33-19-25-41(23-15-17-35(33)41)21-13-11-9-7-8-10-12-14-22-42-24-16-18-36(42)34(20-26-42)28-50-38(46)40(48,30(3)4)32(6)44;;/h29-36,43-44,47-48H,7-28H2,1-6H3;2*1H/q+2;;/p-2/t31-,32-,33+,34+,35+,36+,39+,40+,41?,42?;;/m1../s1
• InChIKey: TWMHRZVXNZSCPN-CIFGAHGUSA-L

名称和登记号

名称

• IUPAC标准名: (1R,7aS)-4-{10-[(1R,7aS)-1-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-octahydropyrrolizin-4-ium-4-yl]decyl}-1-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-octahydropyrrolizin-4-ium dibromide
• IUPAC传统名: (1R,7aS)-4-{10-[(1R,7aS)-1-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl}-1-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-4-ium dibromide

登记号

• PubChem SID: 164263432
• PubChem CID: 52994025

理论计算性质

• Acid pKa: 11.042897
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.4235399
• LogD (pH = 7.4): -3.4216888
• Log P: -3.4235635
• 摩尔折射率: 219.0958 cm^3
• 极化性: 78.4396 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 Br-
• 分类: Derivatives & analogs of Natural Compounds