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

• ChemBase编号: 640171
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: N1(C(=O)C2CCCC2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C22H32N2O/c1-18-6-4-7-19(14-18)15-23-12-5-10-22(16-23)11-13-24(17-22)21(25)20-8-2-3-9-20/h4,6-7,14,20H,2-3,5,8-13,15-17H2,1H3
• InChIKey: OBAIFXBJEHRPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-cyclopentanecarbonyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(cyclopentylcarbonyl)-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): 0.6522631
• LogD (pH = 7.4): 2.2276778
• Log P: 3.871674
• 摩尔折射率: 103.2959 cm^3
• 极化性: 40.28247 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: 3.76
• LOG S: -3.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3