6-methyl-3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 481460
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CN1CC(CC21CCN(CC2)C(=O)c1ccc([nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-16-8-9-19(20(26)23-16)21(27)25-12-10-22(11-13-25)14-18(15-24(22)2)17-6-4-3-5-7-17/h3-9,18H,10-15H2,1-2H3,(H,23,26)
• InChIKey: GLLLDJXTQQQTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}-1H-pyridin-2-one
• 别名: 6-methyl-3-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.796679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1341996
• LogD (pH = 7.4): -1.0577351
• Log P: 1.0323678
• 摩尔折射率: 109.0026 cm^3
• 极化性: 40.990685 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.15
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2