(1R,5S)-N-{4-chloro-3-[(propan-2-yl)carbamoyl]phenyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 822627
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: N1(C(=O)Nc2cc(C(=O)NC(C)C)c(cc2)Cl)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: CC(NC(=O)c1cc(ccc1Cl)NC(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C18H23ClN4O3/c1-10(2)20-17(25)14-7-12(5-6-15(14)19)22-18(26)23-8-11-3-4-13(9-23)21-16(11)24/h5-7,10-11,13H,3-4,8-9H2,1-2H3,(H,20,25)(H,21,24)(H,22,26)/t11-,13+/m1/s1
• InChIKey: HPPHAAWMRNEHBJ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-{4-chloro-3-[(propan-2-yl)carbamoyl]phenyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-[4-chloro-3-(isopropylcarbamoyl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-{4-chloro-3-[(isopropylamino)carbonyl]phenyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.673066
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3105004
• LogD (pH = 7.4): 1.3104984
• Log P: 1.3105005
• 摩尔折射率: 99.9864 cm^3
• 极化性: 37.471615 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.08
• LOG S: -3.2
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3