5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 858135
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(nc(c2cocc2)on1)c1c2c(CN(C(=O)[C@H]3N(CCC3)C)CC2)cnc1C
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cocc1)C
• InChI: InChI=1S/C21H23N5O3/c1-13-18(19-23-20(29-24-19)14-6-9-28-12-14)16-5-8-26(11-15(16)10-22-13)21(27)17-4-3-7-25(17)2/h6,9-10,12,17H,3-5,7-8,11H2,1-2H3/t17-/m0/s1
• InChIKey: ORSLMNXPOALKEX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(2S)-1-methylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(3-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(1-methyl-L-prolyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27905026
• LogD (pH = 7.4): 1.4831063
• Log P: 2.0643418
• 摩尔折射率: 128.9736 cm^3
• 极化性: 41.599857 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.36
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 3