7-cyclohexyl-2-[(2,6-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 859929
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C1(=O)C2(CN(Cc3c(OC)cccc3OC)CC2)CCCN1C1CCCCC1
• Canonical SMILES: COc1cccc(c1CN1CCC2(C1)CCCN(C2=O)C1CCCCC1)OC
• InChI: InChI=1S/C23H34N2O3/c1-27-20-10-6-11-21(28-2)19(20)16-24-15-13-23(17-24)12-7-14-25(22(23)26)18-8-4-3-5-9-18/h6,10-11,18H,3-5,7-9,12-17H2,1-2H3
• InChIKey: WRFMCQAWCREVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(2,6-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(2,6-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-(2,6-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29788548
• LogD (pH = 7.4): 1.9910307
• Log P: 3.3504796
• 摩尔折射率: 111.1542 cm^3
• 极化性: 43.531784 Å^3
• 极化表面积: 42.01 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: 3.65
• LOG S: -5.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5