3-[(dimethylamino)methyl]-1-(2,2-diphenylethyl)pyrrolidin-3-ol

• ChemBase编号: 656008
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(CC(c2ccccc2)c2ccccc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H28N2O/c1-22(2)16-21(24)13-14-23(17-21)15-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,24H,13-17H2,1-2H3
• InChIKey: ORUOYZONVIYIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(2,2-diphenylethyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(2,2-diphenylethyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(2,2-diphenylethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.004801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7286444
• LogD (pH = 7.4): -0.2882001
• Log P: 2.9025936
• 摩尔折射率: 100.6899 cm^3
• 极化性: 39.420208 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.03
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6