(2S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(5-methoxyfuran-2-amido)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 844423
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2oc(cc2)OC)C1)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc(o1)C(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ncc[nH]1
• InChI: InChI=1S/C18H25N5O4/c1-11(2)21-17(24)13-8-12(9-23(13)10-15-19-6-7-20-15)22-18(25)14-4-5-16(26-3)27-14/h4-7,11-13H,8-10H2,1-3H3,(H,19,20)(H,21,24)(H,22,25)/t12-,13+/m1/s1
• InChIKey: AFMOFNVPRNUFFC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(5-methoxyfuran-2-amido)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1H-imidazol-2-ylmethyl)-N-isopropyl-4-(5-methoxyfuran-2-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1H-imidazol-2-ylmethyl)-N-isopropyl-4-[(5-methoxy-2-furoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.598955
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0846673
• LogD (pH = 7.4): -0.46050346
• Log P: -0.43449947
• 摩尔折射率: 97.3368 cm^3
• 极化性: 37.62733 Å^3
• 极化表面积: 112.49 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: 3
• Log P: -0.63
• LOG S: -2.71
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 7