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

• ChemBase编号: 753609
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(nc(sc1)C)C(=O)N[C@H]1C[C@H](N(Cc2nc[nH]c2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H22N6O2S/c1-3-18-16(24)14-4-11(6-22(14)7-12-5-17-9-19-12)21-15(23)13-8-25-10(2)20-13/h5,8-9,11,14H,3-4,6-7H2,1-2H3,(H,17,19)(H,18,24)(H,21,23)/t11-,14-/m0/s1
• InChIKey: HGVIHLGDGFRXMH-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.894679
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3635114
• LogD (pH = 7.4): -0.6967679
• Log P: -0.66692764
• 摩尔折射率: 94.2385 cm^3
• 极化性: 35.944675 Å^3
• 极化表面积: 103.01 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: 3
• Log P: -1.96
• LOG S: -1.47
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6