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

• ChemBase编号: 554066
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC2(CN(C(=O)CC2)CC)CCC1)C
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2[nH]cc(c(=O)c2C)C)CCC1=O
• InChI: InChI=1S/C19H29N3O2/c1-4-22-13-19(8-6-17(22)23)7-5-9-21(12-19)11-16-15(3)18(24)14(2)10-20-16/h10H,4-9,11-13H2,1-3H3,(H,20,24)
• InChIKey: TUBIKUFIVWLLNE-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-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-2-ethyl-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): -0.9484365
• LogD (pH = 7.4): 0.781758
• Log P: 1.3260207
• 摩尔折射率: 97.1769 cm^3
• 极化性: 36.99744 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.09
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3