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

• ChemBase编号: 748646
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c[nH]c(=O)cc1)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H23N3O3/c22-15-4-1-13(11-19-15)17(24)20-9-7-18(8-10-20)6-5-16(23)21(12-18)14-2-3-14/h1,4,11,14H,2-3,5-10,12H2,(H,19,22)
• InChIKey: UHQNTNRGQCUTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-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): -0.5575713
• LogD (pH = 7.4): -0.5578168
• Log P: -0.5575668
• 摩尔折射率: 90.0334 cm^3
• 极化性: 34.144035 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: -0.91
• LOG S: -2.13
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2