4-{3-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 516304
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c(onc1C1CC1)[C@H]1N(C(=O)c2cc(CCC(O)(C)C)ccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C1CC1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,26)11-10-14-5-3-6-16(13-14)20(25)24-12-4-7-17(24)19-22-18(23-27-19)15-8-9-15/h3,5-6,13,15,17,26H,4,7-12H2,1-2H3/t17-/m0/s1
• InChIKey: XDCQNPUERYXQOO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2108343
• LogD (pH = 7.4): 3.2108343
• Log P: 3.2108343
• 摩尔折射率: 104.0243 cm^3
• 极化性: 38.98481 Å^3
• 极化表面积: 79.46 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: 0.33
• LOG S: -3.49
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6