2-[(1S,5R)-3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 512898
• 分子式: C17H23ClN4O4
• 平均质量: 382.84192
• 单一同位素质量: 382.14078292
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cc(no3)Cl)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C17H23ClN4O4/c1-20(2)16(24)10-22-12-4-3-11(17(22)25)8-21(9-12)15(23)6-5-13-7-14(18)19-26-13/h7,11-12H,3-6,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: MZGIOFIKBWRUEI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[3-(3-chloroisoxazol-5-yl)propanoyl]-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): -0.47510445
• LogD (pH = 7.4): -0.4751042
• Log P: -0.4751042
• 摩尔折射率: 96.1667 cm^3
• 极化性: 36.395504 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.85
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5