6-(1-benzofuran-2-ylmethyl)-N-[2-(1H-imidazol-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 592891
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(C(C1)C(=O)NCCn1cncc1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cc2c(o1)cccc2)NCCn1cncc1
• InChI: InChI=1S/C22H26N4O2/c27-21(24-8-12-26-11-7-23-16-26)19-14-22(19)5-9-25(10-6-22)15-18-13-17-3-1-2-4-20(17)28-18/h1-4,7,11,13,16,19H,5-6,8-10,12,14-15H2,(H,24,27)
• InChIKey: OIPGTJJINBJBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzofuran-2-ylmethyl)-N-[2-(1H-imidazol-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1-benzofuran-2-ylmethyl)-N-[2-(imidazol-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1-benzofuran-2-ylmethyl)-N-[2-(1H-imidazol-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.422945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.083787
• LogD (pH = 7.4): 0.06716387
• Log P: 1.5138785
• 摩尔折射率: 107.5821 cm^3
• 极化性: 42.647892 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6