(2S,4R)-N-(propan-2-yl)-1-(1,3-thiazol-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 769776
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cn1ncnc1)Cc1nccs1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1nccs1)NC(=O)Cn1cncn1)C
• InChI: InChI=1S/C16H23N7O2S/c1-11(2)20-16(25)13-5-12(6-22(13)8-15-18-3-4-26-15)21-14(24)7-23-10-17-9-19-23/h3-4,9-13H,5-8H2,1-2H3,(H,20,25)(H,21,24)/t12-,13+/m1/s1
• InChIKey: IIHJJFXXMADGFD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(propan-2-yl)-1-(1,3-thiazol-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-(1,3-thiazol-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-1-(1,3-thiazol-2-ylmethyl)-4-[(1H-1,2,4-triazol-1-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.226522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2870868
• LogD (pH = 7.4): -1.0905423
• Log P: -1.0873623
• 摩尔折射率: 108.3889 cm^3
• 极化性: 37.201557 Å^3
• 极化表面积: 105.04 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: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.57
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 7