(2S,4R)-1-[2-(furan-2-yl)-2-oxoacetyl]-N-methyl-4-(3-methylbutanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 386185
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)C(=O)c2occc2)[C@H](C(=O)NC)C[C@H](C1)NC(=O)CC(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)C(=O)c1ccco1)NC(=O)CC(C)C
• InChI: InChI=1S/C17H23N3O5/c1-10(2)7-14(21)19-11-8-12(16(23)18-3)20(9-11)17(24)15(22)13-5-4-6-25-13/h4-6,10-12H,7-9H2,1-3H3,(H,18,23)(H,19,21)/t11-,12+/m1/s1
• InChIKey: LDEFXXWBXUNOCX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[2-(furan-2-yl)-2-oxoacetyl]-N-methyl-4-(3-methylbutanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[2-(furan-2-yl)-2-oxoacetyl]-N-methyl-4-(3-methylbutanamido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-[2-furyl(oxo)acetyl]-N-methyl-4-[(3-methylbutanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.623232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29999518
• LogD (pH = 7.4): -0.29999506
• Log P: -0.29999503
• 摩尔折射率: 88.5477 cm^3
• 极化性: 34.207333 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.0
• LOG S: -1.35
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6