2-butyl-8-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 792349
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCC)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2cc(C)c([nH]c2=O)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-4-5-10-23-13-21(9-7-18(23)25)8-6-11-24(14-21)20(27)17-12-15(2)16(3)22-19(17)26/h12H,4-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: AYTZOKHCSIOOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.002621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0542954
• LogD (pH = 7.4): 1.0542022
• Log P: 1.0542983
• 摩尔折射率: 106.718 cm^3
• 极化性: 40.373936 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.31
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4