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

• ChemBase编号: 847877
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)c2cc(c(cc2)C)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)C
• InChI: InChI=1S/C17H25N3O2/c1-10(2)19-16(21)15-8-14(18)9-20(15)17(22)13-6-5-11(3)12(4)7-13/h5-7,10,14-15H,8-9,18H2,1-4H3,(H,19,21)/t14-,15-/m0/s1
• InChIKey: LIHUSDREEMLTSR-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.454124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6102859
• LogD (pH = 7.4): -0.4082229
• Log P: 1.3293551
• 摩尔折射率: 87.2448 cm^3
• 极化性: 33.427193 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: 0.05
• LOG S: -2.77
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3