1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 606828
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C18H27N3O/c1-13-14(2)19-17-15(6-5-7-16(13)17)10-21-9-8-18(22,12-21)11-20(3)4/h5-7,19,22H,8-12H2,1-4H3
• InChIKey: WINKWKWHOOFERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.002787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3473623
• LogD (pH = 7.4): -0.6967012
• Log P: 1.9269004
• 摩尔折射率: 92.6457 cm^3
• 极化性: 36.785053 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: 1.9
• LOG S: -2.01
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4