2-(cyclobutylmethyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 485265
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(CC3CCC3)CC2)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)CC1CCC1
• InChI: InChI=1S/C22H34N2O2/c1-25-20-9-4-8-19(21(20)26-2)15-23-12-5-10-22(16-23)11-13-24(17-22)14-18-6-3-7-18/h4,8-9,18H,3,5-7,10-17H2,1-2H3
• InChIKey: WIUMHUIGLWQYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclobutylmethyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(cyclobutylmethyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(cyclobutylmethyl)-7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5356785
• LogD (pH = 7.4): 0.25468746
• Log P: 3.3722284
• 摩尔折射率: 106.8517 cm^3
• 极化性: 42.0233 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.97
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6