9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 654002
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c[nH]c(=O)cc1)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)c2ccc(=O)[nH]c2)CCC1=O
• InChI: InChI=1S/C21H29N3O4/c25-17-4-2-16(3-5-17)24-14-21(8-7-19(24)27)9-11-23(12-10-21)20(28)15-1-6-18(26)22-13-15/h1,6,13,16-17,25H,2-5,7-12,14H2,(H,22,26)/t16-,17-
• InChIKey: PMQTWXDEBCVXPN-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-oxo-1H-pyridine-3-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-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: 10.587153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6105843
• LogD (pH = 7.4): -0.61082935
• Log P: -0.6105794
• 摩尔折射率: 105.5059 cm^3
• 极化性: 40.296967 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.55
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2