3-[(dimethylamino)methyl]-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-ol

• ChemBase编号: 591703
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(C(=O)N2CC(CC2)(CN(C)C)O)(CC1)c1ccccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C17H24N2O2/c1-18(2)12-16(21)10-11-19(13-16)15(20)17(8-9-17)14-6-4-3-5-7-14/h3-7,21H,8-13H2,1-2H3
• InChIKey: NTEXFHQQTWYWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-phenylcyclopropyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.983303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1088288
• LogD (pH = 7.4): -0.5109205
• Log P: 1.0871913
• 摩尔折射率: 83.0221 cm^3
• 极化性: 32.47863 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4