(4aS,8aR)-1-(2-methylpropyl)-6-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 821963
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C19H26N6O/c1-14(2)12-24-17-10-11-23(13-15(17)8-9-18(24)26)19-20-21-22-25(19)16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: XHSWDAUOWRGUAL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-methylpropyl)-6-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-methylpropyl)-6-(1-phenyl-1,2,3,4-tetrazol-5-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-(1-phenyl-1H-tetrazol-5-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5725315
• LogD (pH = 7.4): 2.5725324
• Log P: 2.5725324
• 摩尔折射率: 103.0014 cm^3
• 极化性: 38.641396 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4