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

• ChemBase编号: 636019
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCc2ccccc2)C(=O)NCC)c(onc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)c1cnoc1C
• InChI: InChI=1S/C20H26N4O3/c1-3-21-20(26)18-11-16(23-19(25)17-12-22-27-14(17)2)13-24(18)10-9-15-7-5-4-6-8-15/h4-8,12,16,18H,3,9-11,13H2,1-2H3,(H,21,26)(H,23,25)/t16-,18+/m1/s1
• InChIKey: OWLPEKXHNXLEGL-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.336674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25448766
• LogD (pH = 7.4): 0.95971376
• Log P: 1.0551306
• 摩尔折射率: 103.8755 cm^3
• 极化性: 39.032745 Å^3
• 极化表面积: 87.47 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: 0.5
• LOG S: -2.33
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7