(2S,4S)-4-amino-1-{[(3-chlorophenyl)carbamoyl]carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 862306
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: N1(C(=O)C(=O)Nc2cc(Cl)ccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN4O3/c1-9(2)19-14(22)13-7-11(18)8-21(13)16(24)15(23)20-12-5-3-4-10(17)6-12/h3-6,9,11,13H,7-8,18H2,1-2H3,(H,19,22)(H,20,23)/t11-,13-/m0/s1
• InChIKey: NGCSOYVDVCSDMW-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[(3-chlorophenyl)carbamoyl]carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[(3-chlorophenyl)carbamoyl]carbonyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[[(3-chlorophenyl)amino](oxo)acetyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.081408
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4167771
• LogD (pH = 7.4): -1.0095313
• Log P: 0.4462786
• 摩尔折射率: 91.3689 cm^3
• 极化性: 35.093357 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: -0.08
• LOG S: -3.01
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4