6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 783368
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(C(C1)C(=O)NCc1occc1)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)CCO2)NCc1ccco1
• InChI: InChI=1S/C22H26N2O3/c25-21(23-14-18-2-1-10-26-18)19-13-22(19)6-8-24(9-7-22)15-16-3-4-20-17(12-16)5-11-27-20/h1-4,10,12,19H,5-9,11,13-15H2,(H,23,25)
• InChIKey: XMTFNECYZQTAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-furylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.678218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7171854
• LogD (pH = 7.4): 1.0256772
• Log P: 2.194764
• 摩尔折射率: 103.6993 cm^3
• 极化性: 40.02563 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.22
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5