(1S,5R)-N-(2,4-dichlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 475334
• 分子式: C17H21Cl2N3O2
• 平均质量: 370.27354
• 单一同位素质量: 369.10108229
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c(cc(cc3)Cl)Cl)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H21Cl2N3O2/c1-2-7-22-13-5-3-11(16(22)23)9-21(10-13)17(24)20-15-6-4-12(18)8-14(15)19/h4,6,8,11,13H,2-3,5,7,9-10H2,1H3,(H,20,24)/t11-,13+/m0/s1
• InChIKey: STITVKFYOPVRGY-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2,4-dichlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(2,4-dichlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(2,4-dichlorophenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.046659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1698518
• LogD (pH = 7.4): 3.169843
• Log P: 3.1698523
• 摩尔折射率: 95.818 cm^3
• 极化性: 36.492756 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: 3.11
• LOG S: -4.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3