N-[(3S,4R)-4-(4-methylphenyl)-1-(1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 364090
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2nocc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1ccon1
• InChI: InChI=1S/C19H21N3O3/c1-12-2-4-13(5-3-12)15-10-22(19(24)16-8-9-25-21-16)11-17(15)20-18(23)14-6-7-14/h2-5,8-9,14-15,17H,6-7,10-11H2,1H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: FEKCFXKCYQWUHV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-(3-isoxazolylcarbonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.913017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8980436
• LogD (pH = 7.4): 1.8980438
• Log P: 1.8980438
• 摩尔折射率: 92.9118 cm^3
• 极化性: 35.02514 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.16
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4