N-(2-chloro-6-methylphenyl)-2-methyl-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 536853
• 分子式: C17H24ClN3O
• 平均质量: 321.84496
• 单一同位素质量: 321.16079008
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C17H24ClN3O/c1-13-4-3-5-14(18)15(13)19-16(22)21-10-7-17(8-11-21)6-9-20(2)12-17/h3-5H,6-12H2,1-2H3,(H,19,22)
• InChIKey: TXSNBLSTPGOHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-2-methyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-2-methyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-2-methyl-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.156862
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5395505
• LogD (pH = 7.4): 0.77885175
• Log P: 2.8341036
• 摩尔折射率: 92.1727 cm^3
• 极化性: 34.78858 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.7
• LOG S: -3.0
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1