(2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-(propan-2-yl)-4-[2-(propylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 710604
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CSCCC)Cc1nc[nH]c1
• Canonical SMILES: CCCSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C17H29N5O2S/c1-4-5-25-10-16(23)21-13-6-15(17(24)20-12(2)3)22(8-13)9-14-7-18-11-19-14/h7,11-13,15H,4-6,8-10H2,1-3H3,(H,18,19)(H,20,24)(H,21,23)/t13-,15+/m1/s1
• InChIKey: QHVPJAIEAFNFFV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-(propan-2-yl)-4-[2-(propylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1H-imidazol-4-ylmethyl)-N-isopropyl-4-[2-(propylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1H-imidazol-4-ylmethyl)-N-isopropyl-4-{[(propylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904744
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.59331405
• LogD (pH = 7.4): 0.08631064
• Log P: 0.11689215
• 摩尔折射率: 100.5117 cm^3
• 极化性: 39.21849 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.8
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 9