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

• ChemBase编号: 411998
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(nc(o1)C)C)C(=O)N[C@@H]1C[C@H](N(C1)C1CCCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1oc(nc1C)C)CC
• InChI: InChI=1S/C20H32N4O3/c1-5-23(6-2)20(26)17-11-15(12-24(17)16-9-7-8-10-16)22-19(25)18-13(3)21-14(4)27-18/h15-17H,5-12H2,1-4H3,(H,22,25)/t15-,17+/m1/s1
• InChIKey: QCXJUDWFKORLCP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: (4R)-1-cyclopentyl-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: 14.068133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5174826
• LogD (pH = 7.4): 0.14213297
• Log P: 0.52940285
• 摩尔折射率: 103.5938 cm^3
• 极化性: 39.771854 Å^3
• 极化表面积: 78.68 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: 0.33
• LOG S: -3.54
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6