4-{[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 414562
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(oc(nn1)C1CCC1)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CN(c1nnc(o1)C1CCC1)CC1CN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C17H26N4O2/c1-20(17-19-18-16(23-17)13-5-4-6-13)10-12-9-15(22)21(11-12)14-7-2-3-8-14/h12-14H,2-11H2,1H3
• InChIKey: AMKSMWGWWUEDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-{[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one
• 别名: 4-{[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5816051
• LogD (pH = 7.4): 1.5816057
• Log P: 1.5816057
• 摩尔折射率: 88.9344 cm^3
• 极化性: 33.179684 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.93
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5