(2S,4S)-4-(2-ethoxyacetamido)-N-ethyl-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 853231
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: N1(C(=O)c2nc(sc2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COCC
• Canonical SMILES: CCOCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1csc(n1)C)C(=O)NCC
• InChI: InChI=1S/C16H24N4O4S/c1-4-17-15(22)13-6-11(19-14(21)8-24-5-2)7-20(13)16(23)12-9-25-10(3)18-12/h9,11,13H,4-8H2,1-3H3,(H,17,22)(H,19,21)/t11-,13-/m0/s1
• InChIKey: FWAJPTJLGKLFIN-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9448248
• LogD (pH = 7.4): -0.9448221
• Log P: -0.94482183
• 摩尔折射率: 92.6665 cm^3
• 极化性: 35.50918 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.34
• LOG S: -1.2
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7