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

• ChemBase编号: 784230
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCn3ncnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCn1cncn1
• InChI: InChI=1S/C17H21N7O2/c25-16(3-6-23-12-19-11-21-23)24-9-13-1-2-14(24)10-22(8-13)17(26)15-7-18-4-5-20-15/h4-5,7,11-14H,1-3,6,8-10H2/t13-,14+/m0/s1
• InChIKey: YCJVOZDRXDWIGN-UONOGXRCSA-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-1,2,4-triazol-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-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4814715
• LogD (pH = 7.4): -1.4812313
• Log P: -1.4812282
• 摩尔折射率: 104.6625 cm^3
• 极化性: 35.15463 Å^3
• 极化表面积: 97.11 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: -1.79
• LOG S: -1.57
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4