5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol

• ChemBase编号: 549057
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N5O3/c1-11-15(12(2)26-21-11)10-22-7-13-3-4-14(9-22)23(8-13)18(25)16-5-20-17(24)6-19-16/h5-6,13-14H,3-4,7-10H2,1-2H3,(H,20,24)/t13-,14+/m0/s1
• InChIKey: BCJHTBRZYQWVLF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol
• 别名: 5-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.696912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8715667
• LogD (pH = 7.4): -0.1568857
• Log P: 0.24783334
• 摩尔折射率: 96.2057 cm^3
• 极化性: 35.95805 Å^3
• 极化表面积: 95.59 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: 7
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.69
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3