(2S,4R)-4-amino-1-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 678255
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)c(oc2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(c(o2)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C20H27N3O4/c1-5-26-14-6-7-17-15(9-14)18(12(4)27-17)20(25)23-10-13(21)8-16(23)19(24)22-11(2)3/h6-7,9,11,13,16H,5,8,10,21H2,1-4H3,(H,22,24)/t13-,16+/m1/s1
• InChIKey: LQENUDPJOZZWOO-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(5-ethoxy-2-methyl-1-benzofuran-3-yl)carbonyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.856622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.079307
• LogD (pH = 7.4): -0.8772438
• Log P: 0.86033374
• 摩尔折射率: 102.365 cm^3
• 极化性: 40.408634 Å^3
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.34
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 5