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

• ChemBase编号: 367680
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nc(on1)C1COCC1)c1c2c(CN(C(=O)[C@H]3N(CCC3)C)CC2)cnc1C
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCOC1)C
• InChI: InChI=1S/C21H27N5O3/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/h10,14,17H,3-9,11-12H2,1-2H3/t14?,17-/m0/s1
• InChIKey: RQVYYJDPRFLZIQ-JRZJBTRGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.272843
• LogD (pH = 7.4): 0.4894721
• Log P: 1.0709862
• 摩尔折射率: 119.795 cm^3
• 极化性: 41.70689 Å^3
• 极化表面积: 84.59 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: -0.05
• LOG S: -3.37
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3