2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-6-methylphenol

• ChemBase编号: 520506
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1c(c(ccc1)C)O)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1cccc(c1O)C)C
• InChI: InChI=1S/C18H29N3O/c1-15-5-4-6-16(17(15)22)13-21-9-7-18(8-10-21)14-19(2)11-12-20(18)3/h4-6,22H,7-14H2,1-3H3
• InChIKey: QMUUHKVZPXZTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-6-methylphenol
• IUPAC传统名: 2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-6-methylphenol
• 别名: 2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.553026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.786677
• LogD (pH = 7.4): -2.1436028
• Log P: 0.6751775
• 摩尔折射率: 93.0136 cm^3
• 极化性: 36.09552 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.11
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 2