(1R,9R,12R,13S,14R,16S)-15-butyl-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide

• ChemBase编号: 187608
• 分子式: C24H35BrN2O2
• 平均质量: 463.4509
• 单一同位素质量: 462.18819037
• SMILES: [N+]12([C@@H]3C4C([C@]5([C@@H](N(c6c5cccc6)C)C1C[C@H]4[C@@H]([C@H]2O)CC)C3)O)CCCC.[Br-]
• Canonical SMILES: CCCC[N+]12[C@H](O)[C@@H](CC)[C@H]3C4[C@@H]1C[C@@]1([C@H](C2C3)N(C)c2c1cccc2)C4O.[Br-]
• InChI: InChI=1S/C24H35N2O2.BrH/c1-4-6-11-26-18-12-15(14(5-2)23(26)28)20-19(26)13-24(22(20)27)16-9-7-8-10-17(16)25(3)21(18)24;/h7-10,14-15,18-23,27-28H,4-6,11-13H2,1-3H3;1H/q+1;/p-1/t14-,15-,18?,19-,20?,21-,22?,23+,24+,26?;/m0./s1
• InChIKey: APGOWOWPNQEOEY-DSNJZYMTSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9R,12R,13S,14R,16S)-15-butyl-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide
• IUPAC传统名: (1R,9R,12R,13S,14R,16S)-15-butyl-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide

登记号

• PubChem SID: 164243518
• PubChem CID: 52993526

理论计算性质

• Acid pKa: 12.01454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9876277
• LogD (pH = 7.4): -0.9874295
• Log P: -0.98762983
• 摩尔折射率: 122.353 cm^3
• 极化性: 43.592216 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Br-
• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds