N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 608848
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-16-7-5-8-17(13-16)14-23-11-6-9-21(18(23)25)10-12-24(15-21)19(26)22-20(2,3)4/h5,7-8,13H,6,9-12,14-15H2,1-4H3,(H,22,26)
• InChIKey: LFCZTXVUODMKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-tert-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(tert-butyl)-7-(3-methylbenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.236163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.550957
• LogD (pH = 7.4): 2.5509574
• Log P: 2.5509574
• 摩尔折射率: 103.905 cm^3
• 极化性: 39.96597 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3