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

• ChemBase编号: 493982
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(OCC(=O)O)cc1)CC1CCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H28N2O4/c24-20(25)14-27-19-8-4-16(5-9-19)10-22-12-17-6-7-18(13-22)23(21(17)26)11-15-2-1-3-15/h4-5,8-9,15,17-18H,1-3,6-7,10-14H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: FOEWUPOKGKZYCN-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1919625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51148105
• LogD (pH = 7.4): -0.61144114
• Log P: -0.5135761
• 摩尔折射率: 101.2362 cm^3
• 极化性: 39.69859 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.76
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7