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

• ChemBase编号: 556236
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(C(=O)Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C27H34N2O4/c1-32-23-11-10-21(17-24(23)33-2)18-25(30)29-15-12-27(13-16-29)19-22(27)26(31)28-14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,22H,6,9,12-16,18-19H2,1-2H3,(H,28,31)
• InChIKey: YZFBXNZLCUSPBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.746497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.006948
• LogD (pH = 7.4): 3.0069485
• Log P: 3.0069485
• 摩尔折射率: 128.1985 cm^3
• 极化性: 49.855762 Å^3
• 极化表面积: 67.87 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: 1.79
• LOG S: -5.37
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7