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

• ChemBase编号: 820744
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cc(c(cc1)OC)CC=C)CC2
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C21H33N3O/c1-5-6-19-15-18(7-8-20(19)25-4)16-24-11-9-21(10-12-24)17-22(2)13-14-23(21)3/h5,7-8,15H,1,6,9-14,16-17H2,2-4H3
• InChIKey: DABVRIRVLIBPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(3-allyl-4-methoxybenzyl)-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): -3.4060209
• LogD (pH = 7.4): -0.22733893
• Log P: 2.6532364
• 摩尔折射率: 106.742 cm^3
• 极化性: 41.546467 Å^3
• 极化表面积: 18.95 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: 2.71
• LOG S: -3.01
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5