4-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid

• ChemBase编号: 389623
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(C(=O)O)cc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)9-10-22-18-8-7-17(19(22)23)12-21(13-18)11-15-3-5-16(6-4-15)20(24)25/h3-6,9,17-18H,7-8,10-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: NQRQIEGFFGTCKZ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.653538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03724757
• LogD (pH = 7.4): -0.057897005
• Log P: -0.034498297
• 摩尔折射率: 98.5198 cm^3
• 极化性: 37.623657 Å^3
• 极化表面积: 60.85 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: 3.19
• LOG S: -4.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5