(2R,6R)-4-[2-(benzenesulfonyl)ethyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 632696
• 分子式: C20H21NO5S
• 平均质量: 387.44944
• 单一同位素质量: 387.11404378
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCS(=O)(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)CCS(=O)(=O)c1ccccc1)cccc3
• InChI: InChI=1S/C20H21NO5S/c22-19(23)20-13-21(10-11-27(24,25)15-6-2-1-3-7-15)12-17(20)16-8-4-5-9-18(16)26-14-20/h1-9,17H,10-14H2,(H,22,23)/t17-,20-/m1/s1
• InChIKey: XDBFPLJLNHUOSJ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(benzenesulfonyl)ethyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[2-(benzenesulfonyl)ethyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[2-(phenylsulfonyl)ethyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6116474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8134565
• LogD (pH = 7.4): -1.0981236
• Log P: -0.81021506
• 摩尔折射率: 100.2552 cm^3
• 极化性: 40.06974 Å^3
• 极化表面积: 83.91 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: 2.67
• LOG S: -6.38
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 5