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

• ChemBase编号: 605558
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(cc1)CC(C)C)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC2(CC1)CC2C(=O)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C24H32N4O3/c1-16(2)13-18-5-7-19(8-6-18)22(29)28-11-9-24(10-12-28)14-20(24)23(30)27(4)15-21-17(3)25-31-26-21/h5-8,16,20H,9-15H2,1-4H3
• InChIKey: ZTVSAPPAIWKUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(2-methylpropyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(2-methylpropyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-isobutylbenzoyl)-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): 2.3238363
• LogD (pH = 7.4): 2.323837
• Log P: 2.323837
• 摩尔折射率: 119.9931 cm^3
• 极化性: 45.102924 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.95
• LOG S: -4.24
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5