6-(1-benzofuran-2-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 720545
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: C1(C2(C1)CCN(Cc1oc3c(c1)cccc3)CC2)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CC21CCN(CC2)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C27H32N2O3/c1-20-7-9-22(10-8-20)31-16-15-28(2)26(30)24-18-27(24)11-13-29(14-12-27)19-23-17-21-5-3-4-6-25(21)32-23/h3-10,17,24H,11-16,18-19H2,1-2H3
• InChIKey: CLTMQULBRYLLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzofuran-2-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1-benzofuran-2-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1-benzofuran-2-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9221555
• LogD (pH = 7.4): 2.6087704
• Log P: 3.9880986
• 摩尔折射率: 126.1317 cm^3
• 极化性: 50.136642 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.46
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7