7-(2-cyclohexylethyl)-2-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 569689
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC4CCCCC4)CCC3)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)CCC1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-17-8-9-19(20(27)24-17)21(28)26-15-12-23(16-26)11-5-13-25(22(23)29)14-10-18-6-3-2-4-7-18/h8-9,18H,2-7,10-16H2,1H3,(H,24,27)
• InChIKey: IGODBCHDNBKBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-cyclohexylethyl)-2-[(6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.751421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8793913
• LogD (pH = 7.4): 1.8792232
• Log P: 1.8793944
• 摩尔折射率: 114.5902 cm^3
• 极化性: 43.32698 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: 2.31
• LOG S: -4.08
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4