(2S,4S)-1-cyclobutanecarbonyl-N-ethyl-4-(6-methyl-4-oxo-4H-pyran-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 497719
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1(C(=O)C2CCC2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(=O)cc(o2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1CCC1)NC(=O)c1oc(C)cc(=O)c1
• InChI: InChI=1S/C19H25N3O5/c1-3-20-17(24)15-8-13(10-22(15)19(26)12-5-4-6-12)21-18(25)16-9-14(23)7-11(2)27-16/h7,9,12-13,15H,3-6,8,10H2,1-2H3,(H,20,24)(H,21,25)/t13-,15-/m0/s1
• InChIKey: CLUDSCRXGBYNCU-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclobutanecarbonyl-N-ethyl-4-(6-methyl-4-oxo-4H-pyran-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclobutanecarbonyl-N-ethyl-4-(6-methyl-4-oxopyran-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(cyclobutylcarbonyl)-N-ethyl-4-{[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2808015
• LogD (pH = 7.4): -0.28080133
• Log P: -0.28080118
• 摩尔折射率: 99.9333 cm^3
• 极化性: 37.535915 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.808673

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.49
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5