5-{[({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 401381
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc(on1)CN(CC1NC(=O)CC1)C(C)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CC(N(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CC1CCC(=O)N1)C
• InChI: InChI=1S/C23H32N4O2/c1-16(2)27(14-19-10-11-20(28)24-19)15-21-25-22(26-29-21)23(12-4-5-13-23)18-8-6-17(3)7-9-18/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,24,28)
• InChIKey: GQLJINFHSKDZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[isopropyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: 5-{[isopropyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9498072
• LogD (pH = 7.4): 4.1857905
• Log P: 4.286944
• 摩尔折射率: 125.0275 cm^3
• 极化性: 43.767475 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.714172

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -2.88
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6