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

• ChemBase编号: 331537
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(CC2)CC)CCC1
• Canonical SMILES: CCN1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C19H30N2O2/c1-4-20-12-10-19(14-20)9-6-11-21(15-19)13-16-7-5-8-17(22-2)18(16)23-3/h5,7-8H,4,6,9-15H2,1-3H3
• InChIKey: CUHRVVRZHUYRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-ethyl-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-ethyl-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-ethyl-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): -2.3275726
• LogD (pH = 7.4): -0.076599635
• Log P: 2.5038903
• 摩尔折射率: 95.0573 cm^3
• 极化性: 37.22388 Å^3
• 极化表面积: 24.94 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: 3.23
• LOG S: -1.33
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 2