3-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2-methylphenol

• ChemBase编号: 583914
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C18H27N3O2/c1-14-15(5-4-6-16(14)22)17(23)21-9-7-18(8-10-21)13-19(2)11-12-20(18)3/h4-6,22H,7-13H2,1-3H3
• InChIKey: WKLSCCGZZMLNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2-methylphenol
• IUPAC传统名: 3-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2-methylphenol
• 别名: 3-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.454811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9100841
• LogD (pH = 7.4): -0.30515325
• Log P: 0.8131105
• 摩尔折射率: 93.3427 cm^3
• 极化性: 35.540104 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.42
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1