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

• ChemBase编号: 431769
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: C1(C2(C1)CCN(C(=O)c1c3c(nc(c1C)C)ccc(c3)C)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCC3(CC1)CC3C(=O)N(Cc1nonc1C)C)c(c(n2)C)C
• InChI: InChI=1S/C26H31N5O3/c1-15-6-7-21-19(12-15)23(16(2)17(3)27-21)25(33)31-10-8-26(9-11-31)13-20(26)24(32)30(5)14-22-18(4)28-34-29-22/h6-7,12,20H,8-11,13-14H2,1-5H3
• InChIKey: SPBDPJKCLMLCIX-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-(2,3,6-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(2,3,6-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-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): 1.9380487
• LogD (pH = 7.4): 1.9499725
• Log P: 1.9501268
• 摩尔折射率: 129.7965 cm^3
• 极化性: 49.707687 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -4.62
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4