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

• ChemBase编号: 422824
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(c3occc3)cc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccco1)N(Cc1nonc1C)C
• InChI: InChI=1S/C24H26N4O4/c1-16-20(26-32-25-16)15-27(2)23(30)19-14-24(19)9-11-28(12-10-24)22(29)18-7-5-17(6-8-18)21-4-3-13-31-21/h3-8,13,19H,9-12,14-15H2,1-2H3
• InChIKey: ZCTCWLBDUMJWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(furan-2-yl)benzoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(furan-2-yl)benzoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(2-furyl)benzoyl]-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): 1.3417305
• LogD (pH = 7.4): 1.3417312
• Log P: 1.3417312
• 摩尔折射率: 118.7284 cm^3
• 极化性: 45.627518 Å^3
• 极化表面积: 92.68 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: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -4.16
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5