8-(3,5-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 448018
• 分子式: C24H30N2O
• 平均质量: 362.5078
• 单一同位素质量: 362.23581359
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1cc(cc(c1)C)C)CC2
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C24H30N2O/c1-18-13-19(2)15-21(14-18)23(27)26-11-9-24(10-12-26)16-22(17-25(24)3)20-7-5-4-6-8-20/h4-8,13-15,22H,9-12,16-17H2,1-3H3
• InChIKey: IACUYNFCOOQCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(3,5-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-(3,5-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.72372997
• LogD (pH = 7.4): 1.8347355
• Log P: 4.15323
• 摩尔折射率: 112.4605 cm^3
• 极化性: 42.880787 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.75
• LOG S: -5.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2