(3S,4S)-4-(piperidin-1-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 769228
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H29N3O2/c1-13-7-8-14(2)19-18(13)15(3)20(22-19)21(26)24-11-16(17(25)12-24)23-9-5-4-6-10-23/h7-8,16-17,22,25H,4-6,9-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: RAZZOTPOBXKDLM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(piperidin-1-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(piperidin-1-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(1-piperidinyl)-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.879006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30755973
• LogD (pH = 7.4): 2.0816426
• Log P: 2.9571834
• 摩尔折射率: 104.8422 cm^3
• 极化性: 40.93219 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.92
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 2