(1S,5R)-3-(pyrazin-2-yl)-6-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 682305
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H21N7O/c28-20(16-2-5-17(6-3-16)26-13-23-24-14-26)27-11-15-1-4-18(27)12-25(10-15)19-9-21-7-8-22-19/h2-3,5-9,13-15,18H,1,4,10-12H2/t15-,18+/m0/s1
• InChIKey: BFQZOBACDVZKLY-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrazin-2-yl)-6-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyrazin-2-yl)-6-[4-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyrazinyl)-6-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-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): 0.54114443
• LogD (pH = 7.4): 0.5413866
• Log P: 0.5413897
• 摩尔折射率: 117.4641 cm^3
• 极化性: 39.74745 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.35
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3