(4aR,8aR)-2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 779105
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(on1)CC(C)C)O)N1CCCC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O)C
• InChI: InChI=1S/C20H33N5O3/c1-15(2)11-18-21-17(22-28-18)14-23-9-5-20(27)6-10-25(13-16(20)12-23)19(26)24-7-3-4-8-24/h15-16,27H,3-14H2,1-2H3/t16-,20-/m1/s1
• InChIKey: BUALWQVKSHROEP-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10951137
• LogD (pH = 7.4): 0.6482904
• Log P: 0.6621247
• 摩尔折射率: 107.4484 cm^3
• 极化性: 40.858566 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.13
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4