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

• ChemBase编号: 851031
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H21N5O2/c24-17-8-20-16(7-21-17)18(25)23-11-14-3-4-15(23)12-22(10-14)9-13-2-1-5-19-6-13/h1-2,5-8,14-15H,3-4,9-12H2,(H,21,24)/t14-,15+/m0/s1
• InChIKey: VAFRZYGYHLFZDX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6970215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7941254
• LogD (pH = 7.4): -0.07677351
• Log P: 0.3341761
• 摩尔折射率: 92.8656 cm^3
• 极化性: 35.4988 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -1.02
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3