(2S,4R)-4-amino-1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 535640
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1oc(cc1)c1cc(Cl)ccc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-12(2)22-19(24)17-9-15(21)10-23(17)11-16-6-7-18(25-16)13-4-3-5-14(20)8-13/h3-8,12,15,17H,9-11,21H2,1-2H3,(H,22,24)/t15-,17+/m1/s1
• InChIKey: JIMJXQWGKVXPQD-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-{[5-(3-chlorophenyl)-2-furyl]methyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.930554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.97206664
• LogD (pH = 7.4): 0.2339895
• Log P: 2.1774344
• 摩尔折射率: 99.0427 cm^3
• 极化性: 40.110508 Å^3
• 极化表面积: 71.5 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: 3.36
• LOG S: -4.71
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5