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

• ChemBase编号: 850745
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(cc1)CO)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H19NO5/c22-10-13-5-7-14(8-6-13)18(23)21-9-16-15-3-1-2-4-17(15)26-12-20(16,11-21)19(24)25/h1-8,16,22H,9-12H2,(H,24,25)/t16-,20-/m1/s1
• InChIKey: CAICHSIJEKDKJW-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7599819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3175983
• LogD (pH = 7.4): -1.8570441
• Log P: 1.4232637
• 摩尔折射率: 94.4168 cm^3
• 极化性: 36.02289 Å^3
• 极化表面积: 87.07 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: 2
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3