9-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 623085
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C21H29N3O4/c1-15-11-18(25)17(12-22-15)20(27)23-8-6-21(7-9-23)5-4-19(26)24(14-21)13-16-3-2-10-28-16/h11-12,16H,2-10,13-14H2,1H3,(H,22,25)
• InChIKey: BJLKAHBXGUMMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(6-methyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.123723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0066086124
• LogD (pH = 7.4): 0.0066015166
• Log P: 0.006609338
• 摩尔折射率: 106.5422 cm^3
• 极化性: 40.36742 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.4
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3