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

• ChemBase编号: 462385
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(C(=O)C1Oc3c(C1)cccc3)CC2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H30N4O3/c1-30-21-8-4-3-7-20(21)29-24(30)10-13-28-25(32)19-17-27(19)11-14-31(15-12-27)26(33)23-16-18-6-2-5-9-22(18)34-23/h2-9,19,23H,10-17H2,1H3,(H,28,32)
• InChIKey: VILBWBUVNIPWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1-benzofuran-2-carbonyl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1-benzofuran-2-carbonyl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-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: 15.2822485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.168351
• LogD (pH = 7.4): 2.340822
• Log P: 2.343583
• 摩尔折射率: 128.0448 cm^3
• 极化性: 50.84291 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -5.44
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5