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

• ChemBase编号: 706947
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)c(oc(c1)C)c1ccccc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-12(2)22-19(24)17-10-15(21)11-23(17)20(25)16-9-13(3)26-18(16)14-7-5-4-6-8-14/h4-9,12,15,17H,10-11,21H2,1-3H3,(H,22,24)/t15-,17+/m1/s1
• InChIKey: MMFOAUMFCHSXJQ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(5-methyl-2-phenylfuran-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-isopropyl-1-(5-methyl-2-phenyl-3-furoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.157092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7300951
• LogD (pH = 7.4): -0.528032
• Log P: 1.2095456
• 摩尔折射率: 99.8392 cm^3
• 极化性: 39.485275 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4