9-[6-(1-hydroxyethyl)pyridin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 329672
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(C(O)C)ccc1)CC2)CCc1ncccc1
• Canonical SMILES: CC(c1cccc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)O
• InChI: InChI=1S/C23H30N4O2/c1-18(28)20-6-4-7-21(25-20)26-15-11-23(12-16-26)10-8-22(29)27(17-23)14-9-19-5-2-3-13-24-19/h2-7,13,18,28H,8-12,14-17H2,1H3
• InChIKey: RZQUFMFMTFWOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(1-hydroxyethyl)pyridin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-(1-hydroxyethyl)pyridin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[6-(1-hydroxyethyl)pyridin-2-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.158147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4295701
• LogD (pH = 7.4): 2.034813
• Log P: 2.0507898
• 摩尔折射率: 113.2258 cm^3
• 极化性: 43.56924 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.63
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5