(1S,5R)-N-(3-chlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 445011
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3cc(Cl)ccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-2-8-21-15-7-6-12(16(21)22)10-20(11-15)17(23)19-14-5-3-4-13(18)9-14/h3-5,9,12,15H,2,6-8,10-11H2,1H3,(H,19,23)/t12-,15+/m0/s1
• InChIKey: CHAYCGYBMGISIQ-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-chlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-chlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(3-chlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.084135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5658073
• LogD (pH = 7.4): 2.5658066
• Log P: 2.5658076
• 摩尔折射率: 91.0132 cm^3
• 极化性: 34.564796 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3