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

• ChemBase编号: 629401
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N(CC)CC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCN(C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C19H30N4O3/c1-5-22(6-2)18(24)12-21-9-15-7-8-16(10-21)23(19(15)25)11-17-13(3)20-26-14(17)4/h15-16H,5-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: INVGGOXXLJYMHT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-diethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-diethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-diethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2662978
• LogD (pH = 7.4): 0.066655986
• Log P: 0.19979796
• 摩尔折射率: 100.526 cm^3
• 极化性: 38.1352 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.77
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6