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

• ChemBase编号: 389472
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-30-23-11-10-21(17-24(23)31-2)19-28-15-12-26(13-16-28)18-22(26)25(29)27-14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,22H,6,9,12-16,18-19H2,1-2H3,(H,27,29)
• InChIKey: UFXGDCNBPKOKTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.803278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0410981
• LogD (pH = 7.4): 2.8152065
• Log P: 3.6701875
• 摩尔折射率: 123.818 cm^3
• 极化性: 48.338905 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7