(2S,4S)-4-amino-1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 467237
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)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)N1CCNC1=O)C
• InChI: InChI=1S/C19H27N5O3/c1-11(2)22-17(25)16-9-14(20)10-24(16)18(26)13-5-4-12(3)15(8-13)23-7-6-21-19(23)27/h4-5,8,11,14,16H,6-7,9-10,20H2,1-3H3,(H,21,27)(H,22,25)/t14-,16-/m0/s1
• InChIKey: OATADISEQUVEKV-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-isopropyl-1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.917655
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3033252
• LogD (pH = 7.4): -2.101262
• Log P: -0.36368427
• 摩尔折射率: 101.7869 cm^3
• 极化性: 38.82749 Å^3
• 极化表面积: 107.77 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: 0.05
• LOG S: -3.28
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 4