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

• ChemBase编号: 486581
• 分子式: C20H19NO4S
• 平均质量: 369.43416
• 单一同位素质量: 369.10347909
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(SC)cccc3)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H19NO4S/c1-26-17-9-5-3-7-14(17)18(22)21-10-15-13-6-2-4-8-16(13)25-12-20(15,11-21)19(23)24/h2-9,15H,10-12H2,1H3,(H,23,24)/t15-,20-/m1/s1
• InChIKey: NXOIKKBCKDTLOP-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(methylsulfanyl)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-[2-(methylsulfanyl)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-[2-(methylthio)benzoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.828799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1444397
• LogD (pH = 7.4): -0.4300918
• Log P: 2.8188305
• 摩尔折射率: 100.3598 cm^3
• 极化性: 38.435715 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.38
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3