N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 449718
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3nccs3)C2)C(=O)NCC)n(cnc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1cncn1C
• InChI: InChI=1S/C16H22N6O2S/c1-3-18-15(23)12-6-11(8-22(12)9-14-19-4-5-25-14)20-16(24)13-7-17-10-21(13)2/h4-5,7,10-12H,3,6,8-9H2,1-2H3,(H,18,23)(H,20,24)/t11-,12-/m0/s1
• InChIKey: AOLVIHMUMSQMKW-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide
• 别名: (4S)-N-ethyl-4-{[(1-methyl-1H-imidazol-5-yl)carbonyl]amino}-1-(1,3-thiazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.327608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2864578
• LogD (pH = 7.4): -1.0442383
• Log P: -1.040471
• 摩尔折射率: 94.7932 cm^3
• 极化性: 35.940956 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.12
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6