6-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 337381
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C27H36N2O2/c1-20-21(2)25(31-3)12-11-23(20)19-29-16-13-27(14-17-29)18-24(27)26(30)28-15-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-12,24H,7,10,13-19H2,1-3H3,(H,28,30)
• InChIKey: WQNZOEPZJJZNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-methoxy-2,3-dimethylbenzyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.832887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.716622
• LogD (pH = 7.4): 3.3605165
• Log P: 4.8547015
• 摩尔折射率: 127.4372 cm^3
• 极化性: 49.36824 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7