2-cyclopentyl-9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 371359
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c[nH]c(=O)cc1)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C20H27N3O3/c24-17-6-5-15(13-21-17)19(26)22-11-9-20(10-12-22)8-7-18(25)23(14-20)16-3-1-2-4-16/h5-6,13,16H,1-4,7-12,14H2,(H,21,24)
• InChIKey: JCJJSBWEPMPNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.587162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33156556
• LogD (pH = 7.4): 0.33132052
• Log P: 0.3315705
• 摩尔折射率: 99.2354 cm^3
• 极化性: 37.8146 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2