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

• ChemBase编号: 714650
• 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)CC1CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26N2O3/c23-19-17-8-9-18(22(19)11-14-2-1-3-14)13-21(12-17)10-15-4-6-16(7-5-15)20(24)25/h4-7,14,17-18H,1-3,8-13H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: VUHSJPFVDAIYHG-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.665133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16452387
• LogD (pH = 7.4): -0.21366538
• Log P: -0.16255978
• 摩尔折射率: 95.9446 cm^3
• 极化性: 37.140472 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: 2.71
• LOG S: -4.01
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5