(2S,4S)-4-amino-1-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 589898
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCc1[nH]c(cc1)c1ccc(cc1)Cl
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1ccc([nH]1)c1ccc(cc1)Cl)N
• InChI: InChI=1S/C19H23ClN4O2/c1-22-19(26)17-10-14(21)11-24(17)18(25)9-7-15-6-8-16(23-15)12-2-4-13(20)5-3-12/h2-6,8,14,17,23H,7,9-11,21H2,1H3,(H,22,26)/t14-,17-/m0/s1
• InChIKey: HLOFKINYVSYOQM-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.631442
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.9706001
• LogD (pH = 7.4): -0.7688105
• Log P: 0.96911234
• 摩尔折射率: 101.2562 cm^3
• 极化性: 40.618523 Å^3
• 极化表面积: 91.22 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: 3
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.91
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5