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

• ChemBase编号: 327662
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(=O)cccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)Cn1ccccc1=O
• InChI: InChI=1S/C20H24N4O4/c1-13-17(14(2)28-21-13)11-24-16-7-6-15(20(24)27)9-23(10-16)19(26)12-22-8-4-3-5-18(22)25/h3-5,8,15-16H,6-7,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: FUZHJSLAFCIVQJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(2-oxopyridin-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(2-oxopyridin-1(2H)-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.27203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46349207
• LogD (pH = 7.4): -0.46344998
• Log P: -0.46344945
• 摩尔折射率: 103.9827 cm^3
• 极化性: 38.49513 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -3.05
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 4