8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 621752
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(c(c(cn1)C)OC)C)CC2)CC(C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C21H33N3O2/c1-15(2)12-24-14-21(10-19(24)25)6-8-23(9-7-21)13-18-17(4)20(26-5)16(3)11-22-18/h11,15H,6-10,12-14H2,1-5H3
• InChIKey: SJACXCCJXKCJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38533807
• LogD (pH = 7.4): 1.9387069
• Log P: 2.3318913
• 摩尔折射率: 104.7725 cm^3
• 极化性: 40.69135 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5