4-[3-(7-cyclobutanecarbonyl-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 374047
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc(on1)C1CC(=O)NC1)c1c2c(CN(C(=O)C3CCC3)CC2)cnc1C
• Canonical SMILES: O=C1NCC(C1)c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H23N5O3/c1-11-17(18-23-19(28-24-18)13-7-16(26)22-8-13)15-5-6-25(10-14(15)9-21-11)20(27)12-3-2-4-12/h9,12-13H,2-8,10H2,1H3,(H,22,26)
• InChIKey: QUJQTXXIFXLBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(7-cyclobutanecarbonyl-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 4-[3-(7-cyclobutanecarbonyl-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: 4-{3-[7-(cyclobutylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.772065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74625814
• LogD (pH = 7.4): 0.76937056
• Log P: 0.769674
• 摩尔折射率: 112.7843 cm^3
• 极化性: 38.95618 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: -1.99
• LOG S: -1.59
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3