(2S,4R)-4-amino-1-{[3-(4-chlorophenyl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 512682
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cc(c2ccc(cc2)Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)c1ccc(cc1)Cl)N
• InChI: InChI=1S/C19H22ClN3O/c1-22-19(24)18-10-17(21)12-23(18)11-13-3-2-4-15(9-13)14-5-7-16(20)8-6-14/h2-9,17-18H,10-12,21H2,1H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: FQAGHWQSEBTOPL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[3-(4-chlorophenyl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[3-(4-chlorophenyl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(4'-chlorobiphenyl-3-yl)methyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.778513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.89471936
• LogD (pH = 7.4): 0.4704383
• Log P: 2.4238038
• 摩尔折射率: 97.6069 cm^3
• 极化性: 39.574135 Å^3
• 极化表面积: 58.36 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: 2.05
• LOG S: -3.46
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4