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

• ChemBase编号: 679423
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: n1(nnnc1C)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)Cn1nnnc1C
• InChI: InChI=1S/C15H20N8O/c1-11-18-19-20-23(11)10-14(24)22-8-12-3-4-13(22)9-21(7-12)15-16-5-2-6-17-15/h2,5-6,12-13H,3-4,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: BTWNXLBBASXLJV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-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-methyl-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3-(2-pyrimidinyl)-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): -0.34438384
• LogD (pH = 7.4): -0.34225634
• Log P: -0.34222913
• 摩尔折射率: 100.6558 cm^3
• 极化性: 32.50921 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.1
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3