(2S,4R)-N,N-diethyl-4-(6-methyl-4-oxo-4H-pyran-2-amido)-1-propylpyrrolidine-2-carboxamide

• ChemBase编号: 515548
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCC)C(=O)N(CC)CC)cc(=O)cc(o1)C
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C19H29N3O4/c1-5-8-22-12-14(10-16(22)19(25)21(6-2)7-3)20-18(24)17-11-15(23)9-13(4)26-17/h9,11,14,16H,5-8,10,12H2,1-4H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: OZRVIJSFCUKVGT-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1105585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6005578
• LogD (pH = 7.4): 0.62836796
• Log P: 0.727754
• 摩尔折射率: 102.5798 cm^3
• 极化性: 38.51621 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.42
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7