2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 695768
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N8O/c29-18(14-28-24-19(23-25-28)16-5-2-1-3-6-16)27-12-15-7-8-17(27)13-26(11-15)20-21-9-4-10-22-20/h1-6,9-10,15,17H,7-8,11-14H2/t15-,17+/m0/s1
• InChIKey: QKAQMHXEVWIEJJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-phenyl-1,2,3,4-tetrazol-2-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(5-phenyl-2H-tetrazol-2-yl)acetyl]-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.43415
• LogD (pH = 7.4): 2.436262
• Log P: 2.436289
• 摩尔折射率: 131.3167 cm^3
• 极化性: 40.944042 Å^3
• 极化表面积: 92.93 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: 0
• Log P: 2.5
• LOG S: -4.18
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4