3-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-4-methoxyphenol

• ChemBase编号: 315501
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1c(ccc(c1)O)OC)CC2
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CN(C)CCN2C)O
• InChI: InChI=1S/C18H29N3O2/c1-19-10-11-20(2)18(14-19)6-8-21(9-7-18)13-15-12-16(22)4-5-17(15)23-3/h4-5,12,22H,6-11,13-14H2,1-3H3
• InChIKey: LZCYKLMOGFPFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-4-methoxyphenol
• IUPAC传统名: 3-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-4-methoxyphenol
• 别名: 3-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.963689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.631417
• LogD (pH = 7.4): -1.4489293
• Log P: 0.77262545
• 摩尔折射率: 94.4356 cm^3
• 极化性: 36.82924 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -0.68
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 3