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

• ChemBase编号: 851460
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2[C@@](CC1)(CCN(C(=O)N1CCCC1)C2)O
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)c1nnnn1c1ccccc1)O
• InChI: InChI=1S/C20H27N7O2/c28-19(24-10-4-5-11-24)26-13-9-20(29)8-12-25(14-16(20)15-26)18-21-22-23-27(18)17-6-2-1-3-7-17/h1-3,6-7,16,29H,4-5,8-15H2/t16-,20-/m1/s1
• InChIKey: HYNSLFCUQBZTCT-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6921954
• LogD (pH = 7.4): 0.6921961
• Log P: 0.69219613
• 摩尔折射率: 111.3985 cm^3
• 极化性: 41.538086 Å^3
• 极化表面积: 90.62 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: 1.18
• LOG S: -3.1
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 2