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

• ChemBase编号: 710469
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3ccc(cc3)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O2/c1-3-10-21-16-9-6-14(17(21)22)11-20(12-16)18(23)19-15-7-4-13(2)5-8-15/h4-5,7-8,14,16H,3,6,9-12H2,1-2H3,(H,19,23)/t14-,16+/m0/s1
• InChIKey: QLNWIKXAMRFNDR-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.782006
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.475184
• LogD (pH = 7.4): 2.4751842
• Log P: 2.4751842
• 摩尔折射率: 91.2496 cm^3
• 极化性: 34.434372 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: 2.14
• LOG S: -3.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3