(2R,6R)-4-[(5-acetylthiophen-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 760870
• 分子式: C19H19NO4S
• 平均质量: 357.42346
• 单一同位素质量: 357.10347909
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1csc(c1)C(=O)C)cccc3
• InChI: InChI=1S/C19H19NO4S/c1-12(21)17-6-13(9-25-17)7-20-8-15-14-4-2-3-5-16(14)24-11-19(15,10-20)18(22)23/h2-6,9,15H,7-8,10-11H2,1H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: GRCRZDYAMXZMOT-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(5-acetylthiophen-3-yl)methyl]-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-[(5-acetylthiophen-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(5-acetyl-3-thienyl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2310252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42034554
• LogD (pH = 7.4): -0.46315834
• Log P: -0.4203411
• 摩尔折射率: 94.5645 cm^3
• 极化性: 36.50101 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.92
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4