9-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-3,9-diazaspiro[5.5]undecane-2,4-dione

• ChemBase编号: 440811
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N1CCC2(CC(=O)NC(=O)C2)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CC(=O)NC(=O)C2)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-4-6-15(7-5-14)18(22(2)3)19(26)23-10-8-20(9-11-23)12-16(24)21-17(25)13-20/h4-7,18H,8-13H2,1-3H3,(H,21,24,25)
• InChIKey: FRJXUPXMHLEMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-3,9-diazaspiro[5.5]undecane-2,4-dione
• IUPAC传统名: 9-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-3,9-diazaspiro[5.5]undecane-2,4-dione
• 别名: 9-[(dimethylamino)(4-methylphenyl)acetyl]-3,9-diazaspiro[5.5]undecane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.794895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0615882
• LogD (pH = 7.4): 0.5400035
• Log P: 0.84951067
• 摩尔折射率: 99.5303 cm^3
• 极化性: 38.593857 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.99
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3