N-[(3S,5S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 652193
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncsc2)C1)Cc1n(ccn1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1CC)NC(=O)c1cscn1
• InChI: InChI=1S/C17H24N6O2S/c1-3-18-17(25)14-7-12(21-16(24)13-10-26-11-20-13)8-23(14)9-15-19-5-6-22(15)4-2/h5-6,10-12,14H,3-4,7-9H2,1-2H3,(H,18,25)(H,21,24)/t12-,14-/m0/s1
• InChIKey: BMQQAZYHCRDOFD-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
• 别名: (4S)-N-ethyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[(1,3-thiazol-4-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.334932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7875971
• LogD (pH = 7.4): -0.23612204
• Log P: -0.21781376
• 摩尔折射率: 99.2923 cm^3
• 极化性: 37.77534 Å^3
• 极化表面积: 92.15 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: -0.09
• LOG S: -3.18
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7