9-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 865779
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cc(c(c(c1)CC=C)OC)OC)CC2
• Canonical SMILES: C=CCc1cc(CN2CCC3(CC2)CN(C)CCN3C)cc(c1OC)OC
• InChI: InChI=1S/C22H35N3O2/c1-6-7-19-14-18(15-20(26-4)21(19)27-5)16-25-10-8-22(9-11-25)17-23(2)12-13-24(22)3/h6,14-15H,1,7-13,16-17H2,2-5H3
• InChIKey: ZVIFGUHBNWTDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(3-allyl-4,5-dimethoxybenzyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4782584
• LogD (pH = 7.4): -0.29560536
• Log P: 2.4955652
• 摩尔折射率: 113.2052 cm^3
• 极化性: 44.040955 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.08
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6