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

• ChemBase编号: 670535
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(onc1CN1C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C1CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-13-2-4-14(5-3-13)17-10-25(11-18(17)22-20(26)15-6-7-15)12-19-23-21(27-24-19)16-8-9-16/h2-5,15-18H,6-12H2,1H3,(H,22,26)/t17-,18+/m0/s1
• InChIKey: KHQXJYDCYZAGNN-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.317116
• LogD (pH = 7.4): 2.990392
• Log P: 3.0114722
• 摩尔折射率: 103.4794 cm^3
• 极化性: 39.36711 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.47
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6