7-cyclohexyl-2-[(3,4-dimethoxypyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 446772
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C1(=O)C2(CN(Cc3c(c(ccn3)OC)OC)CC2)CCCN1C1CCCCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-27-19-9-12-23-18(20(19)28-2)15-24-14-11-22(16-24)10-6-13-25(21(22)26)17-7-4-3-5-8-17/h9,12,17H,3-8,10-11,13-16H2,1-2H3
• InChIKey: ZZFYOKLXUFSXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(3,4-dimethoxypyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(3,4-dimethoxypyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(3,4-dimethoxypyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15203711
• LogD (pH = 7.4): 1.812609
• Log P: 2.2142792
• 摩尔折射率: 108.4751 cm^3
• 极化性: 42.63821 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.56
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5