3-(2,4,5-trimethylbenzoyl)-3,9-diazaspiro[5.5]undecane

• ChemBase编号: 716474
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C(=O)(c1cc(c(cc1C)C)C)N1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(c1cc(C)c(cc1C)C)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H28N2O/c1-14-12-16(3)17(13-15(14)2)18(22)21-10-6-19(7-11-21)4-8-20-9-5-19/h12-13,20H,4-11H2,1-3H3
• InChIKey: ADUXWCRGCQVZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4,5-trimethylbenzoyl)-3,9-diazaspiro[5.5]undecane
• IUPAC传统名: 3-(2,4,5-trimethylbenzoyl)-3,9-diazaspiro[5.5]undecane
• 别名: 3-(2,4,5-trimethylbenzoyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.121953405
• LogD (pH = 7.4): 0.35124493
• Log P: 3.1089904
• 摩尔折射率: 92.4493 cm^3
• 极化性: 35.105335 Å^3
• 极化表面积: 32.34 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: 2.44
• LOG S: -3.48
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1