6-[(2-methylphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 384620
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1c(C)cccc1)CC2
• Canonical SMILES: Cc1ccccc1CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C25H32N2O/c1-20-8-5-6-12-22(20)19-27-16-13-25(14-17-27)18-23(25)24(28)26-15-7-11-21-9-3-2-4-10-21/h2-6,8-10,12,23H,7,11,13-19H2,1H3,(H,26,28)
• InChIKey: DVJZKQADKVZEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-methylphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-methylphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-methylbenzyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.879013
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2238586
• LogD (pH = 7.4): 2.733285
• Log P: 4.4989514
• 摩尔折射率: 115.9328 cm^3
• 极化性: 45.10936 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.81
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7