(2R,6R)-10-methoxy-4-[3-(thiophen-2-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 771656
• 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(OC2)c(OC)ccc3)CN(C1)C(=O)CCc1sccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)CCc1cccs1)C(=O)O
• InChI: InChI=1S/C20H21NO5S/c1-25-16-6-2-5-14-15-10-21(17(22)8-7-13-4-3-9-27-13)11-20(15,19(23)24)12-26-18(14)16/h2-6,9,15H,7-8,10-12H2,1H3,(H,23,24)/t15-,20-/m1/s1
• InChIKey: MFUNMXPDLSXHGQ-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-[3-(thiophen-2-yl)propanoyl]-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-[3-(thiophen-2-yl)propanoyl]-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-[3-(2-thienyl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1598928
• LogD (pH = 7.4): -0.58158046
• Log P: 2.3705575
• 摩尔折射率: 99.7604 cm^3
• 极化性: 38.673893 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.3148437

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.78
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5