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

• ChemBase编号: 313521
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3ccc(C(=O)C)cc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H25N3O4/c1-13(23)14-3-6-16(7-4-14)20-19(25)21-11-15-5-8-17(12-21)22(18(15)24)9-10-26-2/h3-4,6-7,15,17H,5,8-12H2,1-2H3,(H,20,25)/t15-,17+/m0/s1
• InChIKey: MZZRCWZNBQZCPK-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.854707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59310436
• LogD (pH = 7.4): 0.5931031
• Log P: 0.59310454
• 摩尔折射率: 98.3821 cm^3
• 极化性: 37.135494 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.26
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5