(1S,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium iodide

• ChemBase编号: 203648
• 分子式: C16H28INO5
• 平均质量: 441.30169
• 单一同位素质量: 441.101221
• SMILES: [N+]12([C@H](C(=CC1)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[C@H](CC2)O)C.[I-]
• Canonical SMILES: O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)C.[I-]
• InChI: InChI=1S/C16H28NO5.HI/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17;/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3;1H/q+1;/p-1/t11-,13+,14-,16+,17?;/m1./s1
• InChIKey: KWKBCWOKPROAKK-YJUMRMJSSA-M

名称和登记号

名称

• IUPAC标准名: (1S,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium iodide
• IUPAC传统名: (1S,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-4-methyl-2,3,5,7a-tetrahydro-1H-pyrrolizin-4-ium iodide

登记号

• PubChem SID: 164259558
• PubChem CID: 52993946

理论计算性质

• Acid pKa: 11.333584
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.4534397
• LogD (pH = 7.4): -4.4524918
• Log P: -4.4534516
• 摩尔折射率: 93.8561 cm^3
• 极化性: 32.639095 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Genuine Natural Compounds