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

• ChemBase编号: 515017
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(Nc1c(C(C)(C)C)cccc1C)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)Nc1c(C)cccc1C(C)(C)C
• InChI: InChI=1S/C21H33N3O/c1-16-7-6-8-17(20(2,3)4)18(16)22-19(25)24-13-10-21(11-14-24)9-12-23(5)15-21/h6-8H,9-15H2,1-5H3,(H,22,25)
• InChIKey: PJBUKJPGHXIXEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.40145686
• LogD (pH = 7.4): 1.719854
• Log P: 3.7751153
• 摩尔折射率: 106.0338 cm^3
• 极化性: 40.207417 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2