6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-{spiro[2.3]hexane-1-carbonyl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 315744
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(CN(C(=O)C3C4(C3)CCC4)CC2)cnc1C
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccc[nH]1)C
• InChI: InChI=1S/C22H23N5O2/c1-13-18(19-25-20(29-26-19)17-4-2-8-23-17)15-5-9-27(12-14(15)11-24-13)21(28)16-10-22(16)6-3-7-22/h2,4,8,11,16,23H,3,5-7,9-10,12H2,1H3
• InChIKey: XWDJEXAIPHNZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-{spiro[2.3]hexane-1-carbonyl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-{spiro[2.3]hexane-1-carbonyl}-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-(spiro[2.3]hex-1-ylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 13.205729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6545637
• LogD (pH = 7.4): 2.6775672
• Log P: 2.6778698
• 摩尔折射率: 129.6029 cm^3
• 极化性: 42.00649 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.08
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3