8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 719376
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc(c(c1)O)OC)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ncc(c(c2)O)OC)CCC1=O
• InChI: InChI=1S/C19H29N3O4/c1-25-9-8-22-14-19(6-4-18(22)24)5-3-7-21(13-19)12-15-10-16(23)17(26-2)11-20-15/h10-11H,3-9,12-14H2,1-2H3,(H,20,23)
• InChIKey: DOYSYSRKGMQVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.409987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9413552
• LogD (pH = 7.4): 0.22613867
• Log P: 0.31068075
• 摩尔折射率: 98.4173 cm^3
• 极化性: 38.484566 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.06
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6