N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 429587
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(C(=O)NCCc2c(ccc(c2)C)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1cc(C)ccc1C)CCNCC2
• InChI: InChI=1S/C20H31N3O/c1-15-4-5-16(2)17(12-15)6-9-22-19(24)18-13-20(14-23(18)3)7-10-21-11-8-20/h4-5,12,18,21H,6-11,13-14H2,1-3H3,(H,22,24)
• InChIKey: FOKNAYUIKGURQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.12
• LOG S: -3.41
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 99.6278 cm^3
• 极化性: 38.773956 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.944209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6572707
• LogD (pH = 7.4): -1.4143729
• Log P: 2.3456466