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

• ChemBase编号: 582070
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nocc2)C1)C1CCCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCCCC1)NC(=O)c1ccon1)CC
• InChI: InChI=1S/C20H32N4O3/c1-3-23(4-2)20(26)18-13-15(21-19(25)17-11-12-27-22-17)14-24(18)16-9-7-5-6-8-10-16/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: UAKPBFGPTIIFGH-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cycloheptyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cycloheptyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4R)-1-cycloheptyl-N,N-diethyl-4-[(isoxazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.421938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50433326
• LogD (pH = 7.4): 1.2675072
• Log P: 2.0526085
• 摩尔折射率: 104.2467 cm^3
• 极化性: 39.925236 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: 1.28
• LOG S: -3.04
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6