8-[6-(hydroxymethyl)pyridine-2-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 621539
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)8-12-23-14-21(10-7-19(23)26)9-4-11-24(15-21)20(27)18-6-3-5-17(13-25)22-18/h3,5-6,16,25H,4,7-15H2,1-2H3
• InChIKey: BVICOHGGMLCFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(hydroxymethyl)pyridine-2-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[6-(hydroxymethyl)pyridine-2-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.140733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4049007
• LogD (pH = 7.4): 1.404907
• Log P: 1.4049072
• 摩尔折射率: 104.1249 cm^3
• 极化性: 40.269417 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.47
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5