N-tert-butyl-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 543004
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)NC(C)(C)C)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-20(2,3)22-19(26)24-12-10-21(11-13-24)14-17(18(25)23(4)15-21)16-8-6-5-7-9-16/h5-9,17H,10-15H2,1-4H3,(H,22,26)
• InChIKey: DILNTYUONGKTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-tert-butyl-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(tert-butyl)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.264742
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9224871
• LogD (pH = 7.4): 1.9224876
• Log P: 1.9224876
• 摩尔折射率: 103.4699 cm^3
• 极化性: 40.043766 Å^3
• 极化表面积: 52.65 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: 2.85
• LOG S: -4.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2