4-{[(1S,5R)-6-[(dimethylcarbamoyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid

• ChemBase编号: 659450
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(C(=O)O)cc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H25N3O4/c1-20(2)17(23)12-22-16-8-7-15(18(22)24)10-21(11-16)9-13-3-5-14(6-4-13)19(25)26/h3-6,15-16H,7-12H2,1-2H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: VTOCNQYEJJNPAE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-6-[(dimethylcarbamoyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(1S,5R)-6-[(dimethylcarbamoyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• 别名: 4-({(1S*,5R*)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6708026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2598405
• LogD (pH = 7.4): -2.3432276
• Log P: -2.258991
• 摩尔折射率: 97.1018 cm^3
• 极化性: 37.269016 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.33
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5