2-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 784732
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C21H30N4O2/c1-17-6-5-7-18(22-17)23-10-12-24(13-11-23)20(27)15-25-16-21(14-19(25)26)8-3-2-4-9-21/h5-7H,2-4,8-16H2,1H3
• InChIKey: ORFFZSLWZWTPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• 别名: 2-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.452497
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1113139
• LogD (pH = 7.4): 1.4163437
• Log P: 1.6218084
• 摩尔折射率: 105.022 cm^3
• 极化性: 40.195778 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.67
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3