6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 354058
• 分子式: C24H27ClN4O3
• 平均质量: 454.94918
• 单一同位素质量: 454.17716842
• SMILES: C1(C2(C1)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)N(Cc1nonc1C)C
• InChI: InChI=1S/C24H27ClN4O3/c1-16-21(27-32-26-16)15-28(2)23(30)19-13-24(19)9-11-29(12-10-24)14-17-7-8-22(31-17)18-5-3-4-6-20(18)25/h3-8,19H,9-15H2,1-2H3
• InChIKey: GFJWEWIYOHWXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[5-(2-chlorophenyl)-2-furyl]methyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45632088
• LogD (pH = 7.4): 1.2712187
• Log P: 2.5091813
• 摩尔折射率: 123.0816 cm^3
• 极化性: 48.031574 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.56
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6