(2S,4R)-4-amino-1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 759351
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)c2c(oc1)CCCC2=O
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C17H23N3O4/c1-9(2)19-16(22)12-6-10(18)7-20(12)17(23)11-8-24-14-5-3-4-13(21)15(11)14/h8-10,12H,3-7,18H2,1-2H3,(H,19,22)/t10-,12+/m1/s1
• InChIKey: PFWGHGXPKYPXQS-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-isopropyl-1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.479163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3783276
• LogD (pH = 7.4): -2.0352905
• Log P: -0.48526964
• 摩尔折射率: 87.976 cm^3
• 极化性: 33.534225 Å^3
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.9
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 3