(1R,8S)-1-benzamido-8-hydroxy-6-thiabicyclo[3.2.1]octan-4-yl benzoate

• ChemBase编号: 186776
• 分子式: C21H21NO4S
• 平均质量: 383.46074
• 单一同位素质量: 383.11912916
• SMILES: [C@@]12([C@@H](C(SC1)C(OC(=O)c1ccccc1)CC2)O)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N[C@@]12CCC(C([C@H]2O)SC1)OC(=O)c1ccccc1
• InChI: InChI=1S/C21H21NO4S/c23-18-17-16(26-20(25)15-9-5-2-6-10-15)11-12-21(18,13-27-17)22-19(24)14-7-3-1-4-8-14/h1-10,16-18,23H,11-13H2,(H,22,24)/t16?,17?,18-,21+/m1/s1
• InChIKey: KTLCCBNUTRMVBR-PKZBPHAMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,8S)-1-benzamido-8-hydroxy-6-thiabicyclo[3.2.1]octan-4-yl benzoate
• IUPAC传统名: (1R,8S)-1-benzamido-8-hydroxy-6-thiabicyclo[3.2.1]octan-4-yl benzoate

登记号

• PubChem SID: 164242686
• PubChem CID: 16396659

理论计算性质

• Acid pKa: 13.712262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9522748
• LogD (pH = 7.4): 2.952276
• Log P: 2.9522762
• 摩尔折射率: 103.9386 cm^3
• 极化性: 40.4594 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds