2-(4-methylbenzoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 443468
• 分子式: C24H30N2O
• 平均质量: 362.5078
• 单一同位素质量: 362.23581359
• SMILES: N1(C(=O)c2ccc(cc2)C)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C24H30N2O/c1-19-7-9-22(10-8-19)23(27)26-14-12-24(18-26)11-4-13-25(17-24)16-21-6-3-5-20(2)15-21/h3,5-10,15H,4,11-14,16-18H2,1-2H3
• InChIKey: HUFXSUASMFRZCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylbenzoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(4-methylbenzoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(4-methylbenzoyl)-7-(3-methylbenzyl)-2,7-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): 1.3554357
• LogD (pH = 7.4): 2.935393
• Log P: 4.5703363
• 摩尔折射率: 112.4064 cm^3
• 极化性: 42.95827 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 4.53
• LOG S: -5.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3