9-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 663182
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1ncc(c(c1)O)OC)CC2)C
• Canonical SMILES: COc1cnc(cc1O)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-25-16-23(13-19(22(25)28)17-6-4-3-5-7-17)8-10-26(11-9-23)15-18-12-20(27)21(29-2)14-24-18/h3-7,12,14,19H,8-11,13,15-16H2,1-2H3,(H,24,27)
• InChIKey: ORZKTODXYFLVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.410042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5389517
• LogD (pH = 7.4): 1.7761588
• Log P: 1.8785391
• 摩尔折射率: 112.1973 cm^3
• 极化性: 43.67602 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.56
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4