(2S,4S)-4-amino-1-(4-chloro-3-methylbenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 400222
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)[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)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C16H22ClN3O2/c1-9(2)19-15(21)14-7-12(18)8-20(14)16(22)11-4-5-13(17)10(3)6-11/h4-6,9,12,14H,7-8,18H2,1-3H3,(H,19,21)/t12-,14-/m0/s1
• InChIKey: ZUHCFBFJVLGNKP-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(4-chloro-3-methylbenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(4-chloro-3-methylbenzoyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(4-chloro-3-methylbenzoyl)-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.564118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5196625
• LogD (pH = 7.4): -0.31759936
• Log P: 1.4199784
• 摩尔折射率: 87.0084 cm^3
• 极化性: 33.556065 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.87
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3