6-(2-methoxy-2-phenylacetyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 446710
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(C(=O)C(c1ccccc1)OC)CC2
• Canonical SMILES: COC(C(=O)N1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2)c1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-30-22-11-7-6-10-21(22)29-23(30)12-15-28-25(32)20-18-27(20)13-16-31(17-14-27)26(33)24(34-2)19-8-4-3-5-9-19/h3-11,20,24H,12-18H2,1-2H3,(H,28,32)
• InChIKey: XNRPDRWVGHNLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxy-2-phenylacetyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2-methoxy-2-phenylacetyl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[methoxy(phenyl)acetyl]-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.45387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1619103
• LogD (pH = 7.4): 2.3343816
• Log P: 2.3371427
• 摩尔折射率: 129.8391 cm^3
• 极化性: 51.585827 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.02
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6