3-[(dimethylamino)methyl]-1-(1H-indol-5-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 386536
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: C1(CN(Cc2cc3c([nH]cc3)cc2)CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C16H23N3O/c1-18(2)11-16(20)6-8-19(12-16)10-13-3-4-15-14(9-13)5-7-17-15/h3-5,7,9,17,20H,6,8,10-12H2,1-2H3
• InChIKey: BANFVMMRQSBSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(1H-indol-5-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(1H-indol-5-ylmethyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(1H-indol-5-ylmethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.001141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.921154
• LogD (pH = 7.4): -1.2338233
• Log P: 1.2139176
• 摩尔折射率: 82.4548 cm^3
• 极化性: 33.25457 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.02
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4