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

• ChemBase编号: 739215
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3onc(c3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C17H24N4O4/c1-11-6-14(25-18-11)7-15(22)20-8-12-4-5-13(9-20)21(17(12)24)10-16(23)19(2)3/h6,12-13H,4-5,7-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: WYTQJOFNEABCNE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(3-methyl-5-isoxazolyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

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): -1.456622
• LogD (pH = 7.4): -1.4566171
• Log P: -1.4566171
• 摩尔折射率: 90.1371 cm^3
• 极化性: 34.295128 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: -1.18
• LOG S: -2.04
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4