(3S)-N-[3-(3-chlorophenyl)phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide

• ChemBase编号: 492255
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: C(=O)(N1C[C@H](CC1)N(C)C)Nc1cc(c2cc(Cl)ccc2)ccc1
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H22ClN3O/c1-22(2)18-9-10-23(13-18)19(24)21-17-8-4-6-15(12-17)14-5-3-7-16(20)11-14/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,21,24)/t18-/m0/s1
• InChIKey: MACIGAUTVKOLTK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-[3-(3-chlorophenyl)phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S)-N-[3-(3-chlorophenyl)phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• 别名: (3S)-N-(3'-chlorobiphenyl-3-yl)-3-(dimethylamino)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.270219
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.44762218
• LogD (pH = 7.4): 2.1184928
• Log P: 3.542879
• 摩尔折射率: 99.9178 cm^3
• 极化性: 39.166924 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3