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

• ChemBase编号: 835399
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)c2cc(=O)cc(o2)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC
• Canonical SMILES: CCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1oc(C)cc(=O)c1)C(=O)N(CC)CC
• InChI: InChI=1S/C19H27N3O5/c1-5-17(24)20-13-9-15(18(25)21(6-2)7-3)22(11-13)19(26)16-10-14(23)8-12(4)27-16/h8,10,13,15H,5-7,9,11H2,1-4H3,(H,20,24)/t13-,15+/m1/s1
• InChIKey: ZEJXGDBTZAGLOO-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.496779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22414644
• LogD (pH = 7.4): -0.22414619
• Log P: -0.22414619
• 摩尔折射率: 102.2053 cm^3
• 极化性: 38.249554 Å^3
• 极化表面积: 96.02 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: 1
• Log P: -1.14
• LOG S: -2.29
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6