1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 451797
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCn3nnnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCn1cnnn1
• InChI: InChI=1S/C16H20N8O2/c25-15(3-6-23-11-19-20-21-23)24-9-12-1-2-13(24)10-22(8-12)16(26)14-7-17-4-5-18-14/h4-5,7,11-13H,1-3,6,8-10H2/t12-,13+/m0/s1
• InChIKey: UKQUKMKBXVCMJU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-[3-(1H-tetrazol-1-yl)propanoyl]-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): -1.8431033
• LogD (pH = 7.4): -1.8431028
• Log P: -1.8431028
• 摩尔折射率: 104.0616 cm^3
• 极化性: 34.339764 Å^3
• 极化表面积: 110.0 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: 7
• 质子供体: 0
• Log P: -1.52
• LOG S: -1.81
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 4