9-[(2,4,6-trimethoxyphenyl)methyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 432886
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC2(OCC1)CCCC2
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCOC2(C1)CCCC2)OC
• InChI: InChI=1S/C18H27NO4/c1-20-14-10-16(21-2)15(17(11-14)22-3)12-19-8-9-23-18(13-19)6-4-5-7-18/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: NAFYNEHFFICUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,4,6-trimethoxyphenyl)methyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[(2,4,6-trimethoxyphenyl)methyl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-(2,4,6-trimethoxybenzyl)-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4420439
• LogD (pH = 7.4): 2.4476614
• Log P: 2.5015988
• 摩尔折射率: 89.3676 cm^3
• 极化性: 35.215473 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.31
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5