8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 764975
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: c1(c(c(ncc1CO)C)O)CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC2(C1)CCC(=O)N(C2)CCC(C)C)O)C
• InChI: InChI=1S/C22H35N3O3/c1-16(2)6-10-25-15-22(8-5-20(25)27)7-4-9-24(14-22)12-19-18(13-26)11-23-17(3)21(19)28/h11,16,26,28H,4-10,12-15H2,1-3H3
• InChIKey: YEJWSZXCQJWURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.193034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6301417
• LogD (pH = 7.4): 0.05178121
• Log P: 0.5326941
• 摩尔折射率: 111.2624 cm^3
• 极化性: 43.154922 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.65
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6