8-(4-hydroxybenzoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 752342
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ccc(cc1)O)CCC2)Cc1ccncc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H25N3O3/c26-19-4-2-18(3-5-19)21(28)24-13-1-9-22(15-24)10-6-20(27)25(16-22)14-17-7-11-23-12-8-17/h2-5,7-8,11-12,26H,1,6,9-10,13-16H2
• InChIKey: OBJRSMLAXHURRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxybenzoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-hydroxybenzoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-hydroxybenzoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.461868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4048493
• LogD (pH = 7.4): 1.4774158
• Log P: 1.5149244
• 摩尔折射率: 106.3745 cm^3
• 极化性: 40.62841 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: 0.55
• LOG S: -0.56
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3