9-[(2,3,4-trimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 832172
• 分子式: C19H29NO5
• 平均质量: 351.43726
• 单一同位素质量: 351.20457303
• SMILES: c1(c(c(CN2CCC3(CC2)OCCCC3O)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H29NO5/c1-22-15-7-6-14(17(23-2)18(15)24-3)13-20-10-8-19(9-11-20)16(21)5-4-12-25-19/h6-7,16,21H,4-5,8-13H2,1-3H3
• InChIKey: RPFUOYQSVKQPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,3,4-trimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[(2,3,4-trimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(2,3,4-trimethoxybenzyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0466526
• LogD (pH = 7.4): 0.64865166
• Log P: 1.1020461
• 摩尔折射率: 95.8589 cm^3
• 极化性: 37.691864 Å^3
• 极化表面积: 60.39 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.2
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 5