(2R,6R)-4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 377260
• 分子式: C21H21NO5S
• 平均质量: 399.46014
• 单一同位素质量: 399.11404378
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(SCCO)cc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H21NO5S/c23-9-10-28-15-7-5-14(6-8-15)19(24)22-11-17-16-3-1-2-4-18(16)27-13-21(17,12-22)20(25)26/h1-8,17,23H,9-13H2,(H,25,26)/t17-,21-/m1/s1
• InChIKey: DDWNUODLZNIQJT-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-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-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-{4-[(2-hydroxyethyl)thio]benzoyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7086697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07860312
• LogD (pH = 7.4): -1.4329205
• Log P: 1.8690431
• 摩尔折射率: 106.8553 cm^3
• 极化性: 40.912678 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.05
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5