8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 462795
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ncc(c(c1)O)OC)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C19H29N3O4/c1-25-9-3-6-22-14-19(11-18(22)24)4-7-21(8-5-19)13-15-10-16(23)17(26-2)12-20-15/h10,12H,3-9,11,13-14H2,1-2H3,(H,20,23)
• InChIKey: VTKWUDOJGZIWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.409975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4616386
• LogD (pH = 7.4): -0.31065488
• Log P: -0.22983563
• 摩尔折射率: 98.8357 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.94
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7