N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 502700
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(C(C1)C(=O)NCc1c(Oc3c(cccc3C)C)nccc1)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H27N3O2/c1-15-5-3-6-16(2)19(15)27-21-17(7-4-10-24-21)14-25-20(26)18-13-22(18)8-11-23-12-9-22/h3-7,10,18,23H,8-9,11-14H2,1-2H3,(H,25,26)
• InChIKey: CLZZUTIKGVYHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.271049
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17146921
• LogD (pH = 7.4): 0.51450956
• Log P: 3.0486941
• 摩尔折射率: 106.1081 cm^3
• 极化性: 41.140774 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 2.16
• LOG S: -3.71
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5