7-[(3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 393422
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: c1(c(cc(cc1OC)CN1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1)OC)OC
• Canonical SMILES: COc1cc(CN2CCC3(C2)CCCN(C3)Cc2cccc(c2)C)cc(c1OC)OC
• InChI: InChI=1S/C26H36N2O3/c1-20-7-5-8-21(13-20)16-27-11-6-9-26(18-27)10-12-28(19-26)17-22-14-23(29-2)25(31-4)24(15-22)30-3/h5,7-8,13-15H,6,9-12,16-19H2,1-4H3
• InChIKey: BZHLQVKFQPTGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-2-(3,4,5-trimethoxybenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64289796
• LogD (pH = 7.4): 1.8292544
• Log P: 4.2273054
• 摩尔折射率: 126.4257 cm^3
• 极化性: 49.26284 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.0
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4