7-(4-methoxy-2-methylbenzoyl)-2-methyl-2,7-diazaspiro[4.5]decane

• ChemBase编号: 666841
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N1CC2(CN(CC2)C)CCC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C18H26N2O2/c1-14-11-15(22-3)5-6-16(14)17(21)20-9-4-7-18(13-20)8-10-19(2)12-18/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: XQXPNKXCLLMCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methoxy-2-methylbenzoyl)-2-methyl-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(4-methoxy-2-methylbenzoyl)-2-methyl-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-methoxy-2-methylbenzoyl)-2-methyl-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0345138
• LogD (pH = 7.4): 0.5509606
• Log P: 2.1747706
• 摩尔折射率: 89.2158 cm^3
• 极化性: 34.08383 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2