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

• ChemBase编号: 571027
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(noc(c1)C)C(=O)N[C@@H]1C[C@H](N(C1)CCc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-21-20(26)18-12-16(22-19(25)17-11-14(2)27-23-17)13-24(18)10-9-15-7-5-4-6-8-15/h4-8,11,16,18H,3,9-10,12-13H2,1-2H3,(H,21,26)(H,22,25)/t16-,18+/m1/s1
• InChIKey: SUMFXONYQFOTLQ-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-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: (4R)-N-ethyl-4-{[(5-methylisoxazol-3-yl)carbonyl]amino}-1-(2-phenylethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.5322075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05802293
• LogD (pH = 7.4): 1.3291826
• Log P: 1.4409809
• 摩尔折射率: 103.5035 cm^3
• 极化性: 39.036247 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: 0.28
• LOG S: -3.45
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7