(5R)-5-[6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]pyrrolidin-2-one

• ChemBase编号: 439985
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(nc(on1)c1ccccc1)c1c2c(CN(C(=O)[C@@H]3NC(=O)CC3)CC2)cnc1C
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C22H21N5O3/c1-13-19(20-25-21(30-26-20)14-5-3-2-4-6-14)16-9-10-27(12-15(16)11-23-13)22(29)17-7-8-18(28)24-17/h2-6,11,17H,7-10,12H2,1H3,(H,24,28)/t17-/m1/s1
• InChIKey: TXQVTCZOLCNTHA-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.072131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7444913
• LogD (pH = 7.4): 1.7674533
• Log P: 1.7678403
• 摩尔折射率: 131.189 cm^3
• 极化性: 42.560097 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: 0.66
• LOG S: -2.71
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3