5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrazin-2-ol

• ChemBase编号: 601148
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c24-18-9-20-17(8-21-18)19(25)23-12-15-6-7-16(13-23)22(11-15)10-14-4-2-1-3-5-14/h1-5,8-9,15-16H,6-7,10-13H2,(H,21,24)/t15-,16-/m1/s1
• InChIKey: KOZCJUUHIVUUEV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrazin-2-ol
• 别名: 5-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.707778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9647419
• LogD (pH = 7.4): 0.8073012
• Log P: 1.515702
• 摩尔折射率: 95.0225 cm^3
• 极化性: 36.382923 Å^3
• 极化表面积: 69.56 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: 0.72
• LOG S: -2.28
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3