4-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-2-(prop-2-en-1-yl)phenol

• ChemBase编号: 516176
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cc(c(cc1)O)CC=C)CC2
• Canonical SMILES: C=CCc1cc(ccc1O)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C20H31N3O/c1-4-5-18-14-17(6-7-19(18)24)15-23-10-8-20(9-11-23)16-21(2)12-13-22(20)3/h4,6-7,14,24H,1,5,8-13,15-16H2,2-3H3
• InChIKey: FDLBDPIXAXELJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-2-(prop-2-en-1-yl)phenol
• IUPAC传统名: 4-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-2-(prop-2-en-1-yl)phenol
• 别名: 2-allyl-4-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.645982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5465705
• LogD (pH = 7.4): -0.3605587
• Log P: 1.7553759
• 摩尔折射率: 102.2597 cm^3
• 极化性: 39.626125 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -1.76
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4