4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 318761
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)N2CCN(Cc3ncccc3C)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H27N3O3/c1-15-5-4-8-21-17(15)14-22-9-11-23(12-10-22)19(25)16-13-18(24)26-20(16)6-2-3-7-20/h4-5,8,16H,2-3,6-7,9-14H2,1H3
• InChIKey: XCCXPUMJNAEFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.246775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8725625
• LogD (pH = 7.4): 1.3832417
• Log P: 1.3958969
• 摩尔折射率: 97.3372 cm^3
• 极化性: 38.29899 Å^3
• 极化表面积: 62.74 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3