1-{2-[(3,5-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}butan-1-one

• ChemBase编号: 342046
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(C(=O)CCC)CC2(CN(Cc3cc(cc(c3)C)C)CC2)CCC1
• Canonical SMILES: CCCC(=O)N1CCCC2(C1)CCN(C2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H32N2O/c1-4-6-20(24)23-9-5-7-21(16-23)8-10-22(15-21)14-19-12-17(2)11-18(3)13-19/h11-13H,4-10,14-16H2,1-3H3
• InChIKey: DVZZZIBJKFTFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,5-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}butan-1-one
• IUPAC传统名: 1-{2-[(3,5-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}butan-1-one
• 别名: 7-butyryl-2-(3,5-dimethylbenzyl)-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): 0.5406227
• LogD (pH = 7.4): 1.9777603
• Log P: 3.8612666
• 摩尔折射率: 100.9638 cm^3
• 极化性: 39.093983 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.06
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4