N-[(3S,4R)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 359565
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)C3CC3)C2)c2ccc(cc2)C)onc(c1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1onc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-12-3-5-14(6-4-12)16-10-23(20(25)18-9-13(2)22-26-18)11-17(16)21-19(24)15-7-8-15/h3-6,9,15-17H,7-8,10-11H2,1-2H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: GXTWJEKXJNXMEP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(3-methyl-5-isoxazolyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.975192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5635636
• LogD (pH = 7.4): 1.5635647
• Log P: 1.5635648
• 摩尔折射率: 97.7528 cm^3
• 极化性: 36.782234 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: 0.47
• LOG S: -2.18
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4