6-(2,2-dimethyloxane-4-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 823499
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(C(=O)C1CC(OCC1)(C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1CCOC(C1)(C)C)NCCCc1ccccc1
• InChI: InChI=1S/C25H36N2O3/c1-24(2)17-20(10-16-30-24)23(29)27-14-11-25(12-15-27)18-21(25)22(28)26-13-6-9-19-7-4-3-5-8-19/h3-5,7-8,20-21H,6,9-18H2,1-2H3,(H,26,28)
• InChIKey: ZFUGPBQWIOUQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,2-dimethyloxane-4-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,2-dimethyloxane-4-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.796981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.606106
• LogD (pH = 7.4): 2.6061087
• Log P: 2.6061087
• 摩尔折射率: 118.3579 cm^3
• 极化性: 46.239895 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6