(4aR,8aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 407950
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n1c(noc1c1ccccc1)N1C[C@H]2[C@](CCN(C(=O)N3CCCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)c1noc(n1)c1ccccc1)O
• InChI: InChI=1S/C21H27N5O3/c27-20(24-10-4-5-11-24)26-13-9-21(28)8-12-25(14-17(21)15-26)19-22-18(29-23-19)16-6-2-1-3-7-16/h1-3,6-7,17,28H,4-5,8-15H2/t17-,21-/m1/s1
• InChIKey: PPQUZZJIPIYIJL-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.352102
• LogD (pH = 7.4): 1.3521037
• Log P: 1.3521038
• 摩尔折射率: 120.654 cm^3
• 极化性: 41.5942 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.58
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2