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

• ChemBase编号: 558251
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cc(c(cc1)OCC=C)CC=C)CC2
• Canonical SMILES: C=CCc1cc(ccc1OCC=C)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C23H35N3O/c1-5-7-21-17-20(8-9-22(21)27-16-6-2)18-26-12-10-23(11-13-26)19-24(3)14-15-25(23)4/h5-6,8-9,17H,1-2,7,10-16,18-19H2,3-4H3
• InChIKey: BFXPBJVSRLOTAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6742814
• LogD (pH = 7.4): 0.5044456
• Log P: 3.3844862
• 摩尔折射率: 115.9047 cm^3
• 极化性: 45.004204 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.88
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7