2-(2-methoxyethyl)-8-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 559069
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCOC)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2c[nH]c(cc2=O)C)CCC1=O
• InChI: InChI=1S/C19H27N3O4/c1-14-10-16(23)15(11-20-14)18(25)22-7-3-5-19(13-22)6-4-17(24)21(12-19)8-9-26-2/h10-11H,3-9,12-13H2,1-2H3,(H,20,23)
• InChIKey: VOISFKKWRSEZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[(6-methyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 37.417732 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.123617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30304888
• LogD (pH = 7.4): -0.30305555
• Log P: -0.30304775
• 摩尔折射率: 99.177 cm^3

Provided by Chembridge

• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.33