8-(2-hydroxyacetyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 789586
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CO)CCC2)Cc1cnccc1
• Canonical SMILES: OCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C17H23N3O3/c21-11-16(23)19-8-2-5-17(12-19)6-4-15(22)20(13-17)10-14-3-1-7-18-9-14/h1,3,7,9,21H,2,4-6,8,10-13H2
• InChIKey: CQBSTZQPQTWRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxyacetyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-hydroxyacetyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-glycoloyl-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.632674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9252072
• LogD (pH = 7.4): -0.85394263
• Log P: -0.85293275
• 摩尔折射率: 85.4253 cm^3
• 极化性: 33.13167 Å^3
• 极化表面积: 73.74 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: -0.58
• LOG S: -1.03
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3