[(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 754353
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H27ClN2O2/c1-3-21(2)10-14-11-22(12-15(14)13-23)18(24)19(8-9-19)16-4-6-17(20)7-5-16/h4-7,14-15,23H,3,8-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: VIKIQVRNLILLCT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4779593
• LogD (pH = 7.4): -0.17675236
• Log P: 1.9017768
• 摩尔折射率: 97.6787 cm^3
• 极化性: 38.026455 Å^3
• 极化表面积: 43.78 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: 1.8
• LOG S: -3.3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6