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

• ChemBase编号: 511312
• 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)c2nocc2)C1)C(=O)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CCCC1)NC(=O)c1ccon1)CC
• InChI: InChI=1S/C19H28N4O4/c1-3-22(4-2)19(26)16-11-14(20-17(24)15-9-10-27-21-15)12-23(16)18(25)13-7-5-6-8-13/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: VDEUARKFAAVWSK-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.42172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7045968
• LogD (pH = 7.4): 0.70459354
• Log P: 0.7045972
• 摩尔折射率: 99.5039 cm^3
• 极化性: 37.831448 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: -0.2
• LOG S: -3.08
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6