6-[2-(2,5-dimethoxyphenyl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 322943
• 分子式: C30H38N2O4
• 平均质量: 490.63372
• 单一同位素质量: 490.28315771
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1)OC
• InChI: InChI=1S/C30H38N2O4/c1-35-24-10-11-26(36-2)22(18-24)19-27(33)32-16-14-29(15-17-32)20-25(29)28(34)31-21-30(12-6-7-13-30)23-8-4-3-5-9-23/h3-5,8-11,18,25H,6-7,12-17,19-21H2,1-2H3,(H,31,34)
• InChIKey: QFFXMKFJKNAUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2,5-dimethoxyphenyl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(2,5-dimethoxyphenyl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2,5-dimethoxyphenyl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6490135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7307642
• LogD (pH = 7.4): 3.7307649
• Log P: 3.7307649
• 摩尔折射率: 139.867 cm^3
• 极化性: 54.64868 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.83
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6