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

• ChemBase编号: 441019
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cc(Oc2ccc(Cl)cc2)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Oc1ccc(cc1)Cl)N
• InChI: InChI=1S/C19H22ClN3O2/c1-22-19(24)18-10-15(21)12-23(18)11-13-3-2-4-17(9-13)25-16-7-5-14(20)6-8-16/h2-9,15,18H,10-12,21H2,1H3,(H,22,24)/t15-,18+/m1/s1
• InChIKey: HETVRPKTWGZQAU-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[3-(4-chlorophenoxy)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[3-(4-chlorophenoxy)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[3-(4-chlorophenoxy)benzyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.199332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8008997
• LogD (pH = 7.4): 0.33657384
• Log P: 2.2768655
• 摩尔折射率: 98.7115 cm^3
• 极化性: 38.931713 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.68
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5