6-methyl-3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol

• ChemBase编号: 561008
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(nc(cc1)C)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(nc1O)C
• InChI: InChI=1S/C23H29N3O2/c1-17-5-3-6-19(13-17)14-25-11-4-9-23(15-25)10-12-26(16-23)22(28)20-8-7-18(2)24-21(20)27/h3,5-8,13H,4,9-12,14-16H2,1-2H3,(H,24,27)
• InChIKey: YXYDOEFCVYZBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol
• IUPAC传统名: 6-methyl-3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol
• 别名: 6-methyl-3-{[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.208274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7237823
• LogD (pH = 7.4): 2.3286285
• Log P: 3.6586761
• 摩尔折射率: 112.0942 cm^3
• 极化性: 42.638176 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.41
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3