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

• ChemBase编号: 425269
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC1)C1CCCCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-27-20-11-6-8-18(21(20)28-2)16-24-14-7-12-23(22(24)26)13-15-25(17-23)19-9-4-3-5-10-19/h6,8,11,19H,3-5,7,9-10,12-17H2,1-2H3
• InChIKey: NETHENVTBIAVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclohexyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclohexyl-7-(2,3-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): -0.1451149
• LogD (pH = 7.4): 0.16450995
• Log P: 3.3504796
• 摩尔折射率: 111.1542 cm^3
• 极化性: 43.53302 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: 3.29
• LOG S: -3.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3