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

• ChemBase编号: 417353
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cc(=O)cc(o2)C)C1)C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(C)C)NC(=O)c1cc(=O)cc(o1)C)CC
• InChI: InChI=1S/C19H29N3O4/c1-6-21(7-2)19(25)16-9-14(11-22(16)12(3)4)20-18(24)17-10-15(23)8-13(5)26-17/h8,10,12,14,16H,6-7,9,11H2,1-5H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: DWMCCKWVEUUPRV-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-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-isopropyl-4-(6-methyl-4-oxopyran-2-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-isopropyl-4-{[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.109976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64131004
• LogD (pH = 7.4): 0.5356845
• Log P: 0.6218066
• 摩尔折射率: 102.4746 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.26
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6