(1R,5S)-N-[2-chloro-5-(2-methoxyacetamido)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 760760
• 分子式: C17H21ClN4O4
• 平均质量: 380.82604
• 单一同位素质量: 380.12513285
• SMILES: N1(C(=O)Nc2cc(NC(=O)COC)ccc2Cl)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2)Cl
• InChI: InChI=1S/C17H21ClN4O4/c1-26-9-15(23)19-11-4-5-13(18)14(6-11)21-17(25)22-7-10-2-3-12(8-22)20-16(10)24/h4-6,10,12H,2-3,7-9H2,1H3,(H,19,23)(H,20,24)(H,21,25)/t10-,12+/m1/s1
• InChIKey: VZWCWVMVXVYETP-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[2-chloro-5-(2-methoxyacetamido)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-[2-chloro-5-(2-methoxyacetamido)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-{2-chloro-5-[(methoxyacetyl)amino]phenyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.844131
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5263897
• LogD (pH = 7.4): 0.5263752
• Log P: 0.52638996
• 摩尔折射率: 98.1603 cm^3
• 极化性: 36.574905 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: -0.3
• LOG S: -3.03
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4