N-(2-methylphenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 342715
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: C(=O)(N1CC2(CC1)CCNCC2)Nc1c(C)cccc1
• Canonical SMILES: O=C(N1CCC2(C1)CCNCC2)Nc1ccccc1C
• InChI: InChI=1S/C16H23N3O/c1-13-4-2-3-5-14(13)18-15(20)19-11-8-16(12-19)6-9-17-10-7-16/h2-5,17H,6-12H2,1H3,(H,18,20)
• InChIKey: OYNDGAYPZXPSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(2-methylphenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.605733
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3729893
• LogD (pH = 7.4): -0.68557817
• Log P: 1.8470111
• 摩尔折射率: 82.0732 cm^3
• 极化性: 31.068426 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.71
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1