(2S,4S)-4-amino-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 780451
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(nc(s1)C)c1ccccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-11(2)21-18(24)15-9-14(20)10-23(15)19(25)17-16(22-12(3)26-17)13-7-5-4-6-8-13/h4-8,11,14-15H,9-10,20H2,1-3H3,(H,21,24)/t14-,15-/m0/s1
• InChIKey: HGSQIWCMNTUPAI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.1124935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6897663
• LogD (pH = 7.4): -0.4876794
• Log P: 1.249885
• 摩尔折射率: 101.3598 cm^3
• 极化性: 40.400784 Å^3
• 极化表面积: 88.32 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: 2
• Log P: -0.52
• LOG S: -2.78
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4