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

• ChemBase编号: 679644
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)C2CC2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(onc2)CCC)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1CC1)NC(=O)c1cnoc1CCC
• InChI: InChI=1S/C18H26N4O4/c1-3-5-15-13(9-20-26-15)16(23)21-12-8-14(17(24)19-4-2)22(10-12)18(25)11-6-7-11/h9,11-12,14H,3-8,10H2,1-2H3,(H,19,24)(H,21,23)/t12-,14+/m1/s1
• InChIKey: JVSGMOLYYRYKLH-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.283419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.015777353
• LogD (pH = 7.4): 0.0157774
• Log P: 0.01577791
• 摩尔折射率: 95.3033 cm^3
• 极化性: 35.926037 Å^3
• 极化表面积: 104.54 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: 2
• Log P: -0.07
• LOG S: -3.09
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7