(2R,6R)-10-methoxy-4-(5-methylthiophene-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 794637
• 分子式: C19H19NO5S
• 平均质量: 373.42286
• 单一同位素质量: 373.09839371
• SMILES: [C@@]12([C@H](CN(C(=O)c3sc(cc3)C)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C19H19NO5S/c1-11-6-7-15(26-11)17(21)20-8-13-12-4-3-5-14(24-2)16(12)25-10-19(13,9-20)18(22)23/h3-7,13H,8-10H2,1-2H3,(H,22,23)/t13-,19-/m1/s1
• InChIKey: CDWOTZHLJOYODO-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-(5-methylthiophene-2-carbonyl)-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)-10-methoxy-4-(5-methylthiophene-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-6-methoxy-2-[(5-methyl-2-thienyl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1912923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2647538
• LogD (pH = 7.4): -0.44767854
• Log P: 2.5916843
• 摩尔折射率: 96.0103 cm^3
• 极化性: 36.576958 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.33
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3