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

• ChemBase编号: 560862
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(c3ccc(cc3)C)cc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC2(CC1)CC2C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C27H30N4O3/c1-18-4-6-20(7-5-18)21-8-10-22(11-9-21)25(32)31-14-12-27(13-15-31)16-23(27)26(33)30(3)17-24-19(2)28-34-29-24/h4-11,23H,12-17H2,1-3H3
• InChIKey: KJEXBGGAGIIUFO-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-(4-methylphenyl)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-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-methyl-6-[(4'-methyl-4-biphenylyl)carbonyl]-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): 2.7949052
• LogD (pH = 7.4): 2.794906
• Log P: 2.794906
• 摩尔折射率: 131.3787 cm^3
• 极化性: 50.49812 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -5.31
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5