9-(2-hydroxyacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 433488
• 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)CCN(C(=O)CO)CC2)Cc1ccncc1
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C17H23N3O3/c21-12-16(23)19-9-5-17(6-10-19)4-1-15(22)20(13-17)11-14-2-7-18-8-3-14/h2-3,7-8,21H,1,4-6,9-13H2
• InChIKey: UZTBSAARIMYLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxyacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-glycoloyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.632836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1184441
• LogD (pH = 7.4): -1.01046
• Log P: -1.0088402
• 摩尔折射率: 85.5793 cm^3
• 极化性: 33.13142 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: -0.71
• LOG S: -0.92
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3