2-(4-methoxy-3-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}phenyl)acetic acid

• ChemBase编号: 745908
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1c(ccc(c1)CC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C)CC(=O)O
• InChI: InChI=1S/C17H24N2O5S/c1-18-9-13-3-5-14(18)11-19(10-13)25(22,23)16-7-12(8-17(20)21)4-6-15(16)24-2/h4,6-7,13-14H,3,5,8-11H2,1-2H3,(H,20,21)/t13-,14-/m1/s1
• InChIKey: OBUIMGGPQNEBJO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}phenyl)acetic acid
• IUPAC传统名: {4-methoxy-3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]phenyl}acetic acid
• 别名: (4-methoxy-3-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0478885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8028862
• LogD (pH = 7.4): -2.0232422
• Log P: -1.8027376
• 摩尔折射率: 93.6516 cm^3
• 极化性: 37.180046 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.2
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4