N-{5-chloro-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}propanamide

• ChemBase编号: 727685
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)c1c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C18H22ClN3O3/c1-3-16(23)20-15-8-11(19)4-7-14(15)18(25)22-12-5-6-13(22)10-21(2)17(24)9-12/h4,7-8,12-13H,3,5-6,9-10H2,1-2H3,(H,20,23)/t12-,13+/m1/s1
• InChIKey: PYYVWLYCDBIHRU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-chloro-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}propanamide
• IUPAC传统名: N-{5-chloro-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl}propanamide
• 别名: N-(5-chloro-2-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.464472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1727412
• LogD (pH = 7.4): 2.1727378
• Log P: 2.1727414
• 摩尔折射率: 96.5365 cm^3
• 极化性: 36.307396 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3