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

• ChemBase编号: 733610
• 分子式: C24H36N2O
• 平均质量: 368.55544
• 单一同位素质量: 368.28276378
• SMILES: N1(C(=O)C2CCCCCC2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)C1CCCCCC1
• InChI: InChI=1S/C24H36N2O/c1-20-8-6-9-21(16-20)17-25-14-7-12-24(18-25)13-15-26(19-24)23(27)22-10-4-2-3-5-11-22/h6,8-9,16,22H,2-5,7,10-15,17-19H2,1H3
• InChIKey: GUWMJHBVDHRTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptanecarbonyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-cycloheptanecarbonyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(cycloheptylcarbonyl)-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): 1.5413978
• LogD (pH = 7.4): 3.116815
• Log P: 4.7608113
• 摩尔折射率: 112.4979 cm^3
• 极化性: 43.973183 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: 4.88
• LOG S: -4.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3