N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 721885
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3noc(c3)C(C)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H26N4O4/c1-11(2)15-7-14(19-26-15)18(25)21-8-12-5-6-13(9-21)22(17(12)24)10-16(23)20(3)4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m0/s1
• InChIKey: USLLJFREIXIJSG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: 2-[(1S,5R)-3-(5-isopropyl-1,2-oxazole-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(5-isopropylisoxazol-3-yl)carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.015246969
• LogD (pH = 7.4): -0.015246914
• Log P: -0.015246914
• 摩尔折射率: 95.39 cm^3
• 极化性: 35.928997 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: -1.3
• LOG S: -2.04
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4