3-methyl-8-[2-oxo-2-(piperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 353672
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)N1CCNCC1)CC2)C
• Canonical SMILES: O=C(N1CCNCC1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H24N4O3/c1-16-11-14(21-13(16)20)2-6-17(7-3-14)10-12(19)18-8-4-15-5-9-18/h15H,2-11H2,1H3
• InChIKey: NHNWNYPTDHDVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-oxo-2-(piperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-oxo-2-(piperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.746332
• LogD (pH = 7.4): -2.4509244
• Log P: -1.6021307
• 摩尔折射率: 77.7102 cm^3
• 极化性: 30.541058 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2