3-{[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzoic acid

• ChemBase编号: 776302
• 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)CCOC)c1cc(C(=O)O)ccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H24N2O5S/c1-24-8-7-18-10-13-5-6-15(18)12-19(11-13)25(22,23)16-4-2-3-14(9-16)17(20)21/h2-4,9,13,15H,5-8,10-12H2,1H3,(H,20,21)/t13-,15-/m1/s1
• InChIKey: IPBCHMUJHLXUBI-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6512227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6442238
• LogD (pH = 7.4): -1.8499491
• Log P: -1.6489724
• 摩尔折射率: 94.1805 cm^3
• 极化性: 37.168697 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5