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

• ChemBase编号: 446448
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc(c(c1)O)OC)CCC2)C(C)C
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)22-13-19(7-5-18(22)24)6-4-8-21(12-19)11-15-9-16(23)17(25-3)10-20-15/h9-10,14H,4-8,11-13H2,1-3H3,(H,20,23)
• InChIKey: IBFLEVDNDYMKHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.409964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08778164
• LogD (pH = 7.4): 1.0525359
• Log P: 1.1310393
• 摩尔折射率: 96.5412 cm^3
• 极化性: 37.77385 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: -0.42
• LOG S: -2.69
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4