8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 623390
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)Cc2[nH]cc(c(=O)c2C)C)CCC1=O)C
• InChI: InChI=1S/C22H35N3O2/c1-16(2)7-11-25-15-22(9-6-20(25)26)8-5-10-24(14-22)13-19-18(4)21(27)17(3)12-23-19/h12,16H,5-11,13-15H2,1-4H3,(H,23,27)
• InChIKey: LZGDXWIEVZZXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.837916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3056736
• LogD (pH = 7.4): 2.0358682
• Log P: 2.5801308
• 摩尔折射率: 110.8505 cm^3
• 极化性: 42.522976 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.6
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5