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

• ChemBase编号: 818730
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nocc2)C1)CC1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC1CCCC1)NC(=O)c1ccon1)CC
• InChI: InChI=1S/C19H30N4O3/c1-3-22(4-2)19(25)17-11-15(20-18(24)16-9-10-26-21-16)13-23(17)12-14-7-5-6-8-14/h9-10,14-15,17H,3-8,11-13H2,1-2H3,(H,20,24)/t15-,17+/m1/s1
• InChIKey: KHZLLADUIHEZNM-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.42193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8640883
• LogD (pH = 7.4): 0.880797
• Log P: 1.4784839
• 摩尔折射率: 99.7755 cm^3
• 极化性: 38.090286 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7