4-(2-methylpropyl)-3-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)piperazin-2-one

• ChemBase编号: 468563
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C20H34N4O3/c1-15(2)13-23-11-7-21-20(27)17(23)12-19(26)22-9-5-16(6-10-22)14-24-8-3-4-18(24)25/h15-17H,3-14H2,1-2H3,(H,21,27)
• InChIKey: JHQMURBHOOHUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpropyl)-3-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-3-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)piperazin-2-one
• 别名: 4-isobutyl-3-(2-oxo-2-{4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}ethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.4261265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1600215
• LogD (pH = 7.4): -0.6005971
• Log P: -0.3336695
• 摩尔折射率: 104.1473 cm^3
• 极化性: 40.554977 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -0.03
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5