(2S,4S)-4-amino-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 833285
• 分子式: C16H25ClN4O
• 平均质量: 324.8489
• 单一同位素质量: 324.17168912
• SMILES: N1([C@H](C(=O)NC(CNc2cc(Cl)ccc2)(C)C)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(CNc1cccc(c1)Cl)(C)C)C
• InChI: InChI=1S/C16H25ClN4O/c1-16(2,10-19-13-6-4-5-11(17)7-13)20-15(22)14-8-12(18)9-21(14)3/h4-7,12,14,19H,8-10,18H2,1-3H3,(H,20,22)/t12-,14-/m0/s1
• InChIKey: JXOKHVASONKBLI-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-{2-[(3-chlorophenyl)amino]-1,1-dimethylethyl}-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8082075
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1865778
• LogD (pH = 7.4): -0.92307884
• Log P: 1.0237559
• 摩尔折射率: 91.1979 cm^3
• 极化性: 35.282005 Å^3
• 极化表面积: 70.39 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: 1.25
• LOG S: -2.64
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5