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

• ChemBase编号: 673769
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(OC(C)C)cc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCC2(CC1)CC2C(=O)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C23H30N4O4/c1-15(2)30-18-7-5-17(6-8-18)21(28)27-11-9-23(10-12-27)13-19(23)22(29)26(4)14-20-16(3)24-31-25-20/h5-8,15,19H,9-14H2,1-4H3
• InChIKey: DFIVJDXUPMKSGF-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-(propan-2-yloxy)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(4-isopropoxybenzoyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-isopropoxybenzoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2499702
• LogD (pH = 7.4): 1.2499709
• Log P: 1.2499709
• 摩尔折射率: 116.8319 cm^3
• 极化性: 44.04449 Å^3
• 极化表面积: 88.77 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: 1.05
• LOG S: -3.63
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5