(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-hydroxypyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 374483
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncc(nc3)O)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H21N5O4/c1-10-14(11(2)27-21-10)9-23-13-4-3-12(17(23)25)7-22(8-13)18(26)15-5-20-16(24)6-19-15/h5-6,12-13H,3-4,7-9H2,1-2H3,(H,20,24)/t12-,13+/m0/s1
• InChIKey: XXPJMCKNRDRVMJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-hydroxypyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-hydroxypyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(5-hydroxy-2-pyrazinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.694332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3098143
• LogD (pH = 7.4): -0.31191215
• Log P: -0.30974433
• 摩尔折射率: 95.8789 cm^3
• 极化性: 35.71774 Å^3
• 极化表面积: 112.66 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: -1.28
• LOG S: -2.12
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 3