3,4,7-trimethyl-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 378676
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C21H29N3O/c1-14-8-9-15(2)19-18(14)16(3)20(22-19)21(25)24-12-6-7-17(24)13-23-10-4-5-11-23/h8-9,17,22H,4-7,10-13H2,1-3H3/t17-/m0/s1
• InChIKey: LWNJXIFDGMZEJX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[(2S)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.194055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.53220904
• LogD (pH = 7.4): 2.1372023
• Log P: 3.720272
• 摩尔折射率: 103.7887 cm^3
• 极化性: 40.336823 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.6
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3