N-[(3R,5S)-1-cyclopropanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 362013
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(nc(o2)C)C)C1)C(=O)C1CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CC1)NC(=O)c1oc(nc1C)C)CC
• InChI: InChI=1S/C19H28N4O4/c1-5-22(6-2)19(26)15-9-14(10-23(15)18(25)13-7-8-13)21-17(24)16-11(3)20-12(4)27-16/h13-15H,5-10H2,1-4H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: XWHDONOOSOPKER-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclopropanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclopropanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: (4R)-1-(cyclopropylcarbonyl)-4-{[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]amino}-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8186095
• LogD (pH = 7.4): -0.8186085
• Log P: -0.81860846
• 摩尔折射率: 98.851 cm^3
• 极化性: 37.681408 Å^3
• 极化表面积: 95.75 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: -1.15
• LOG S: -2.27
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6