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

• ChemBase编号: 686141
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)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)c1n[nH]cn1
• InChI: InChI=1S/C20H21N7O/c28-20(16-4-2-15(3-5-16)19-23-13-24-25-19)27-11-14-1-6-17(27)12-26(10-14)18-9-21-7-8-22-18/h2-5,7-9,13-14,17H,1,6,10-12H2,(H,23,24,25)/t14-,17+/m0/s1
• InChIKey: BOWRKOXFFOWWDL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrazin-2-yl)-6-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyrazin-2-yl)-6-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyrazinyl)-6-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.439834
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7617446
• LogD (pH = 7.4): 1.7580743
• Log P: 1.7619472
• 摩尔折射率: 117.5721 cm^3
• 极化性: 39.742527 Å^3
• 极化表面积: 90.9 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: 1
• Log P: 0.93
• LOG S: -2.73
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3