2-methoxy-5-{[(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: 331486
• 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)Cc1cc(C(=O)O)c(cc1)OC)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C21H28N2O4/c1-14(2)8-9-23-17-6-5-16(20(23)24)12-22(13-17)11-15-4-7-19(27-3)18(10-15)21(25)26/h4,7-8,10,16-17H,5-6,9,11-13H2,1-3H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: YRVICDVGXMXBQP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[(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: 2-methoxy-5-{[(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: 2-methoxy-5-{[(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: 3.207938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18949744
• LogD (pH = 7.4): -0.26688358
• Log P: -0.19071466
• 摩尔折射率: 104.983 cm^3
• 极化性: 40.151062 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6