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

• ChemBase编号: 415454
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-24-17-8-4-2-6-14(17)10-21-11-16-15-7-3-5-9-18(15)25-13-20(16,12-21)19(22)23/h2-9,16H,10-13H2,1H3,(H,22,23)/t16-,20-/m1/s1
• InChIKey: IPVNGSOWTPGOSY-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.119104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05547617
• LogD (pH = 7.4): -0.058087368
• Log P: -0.05456678
• 摩尔折射率: 93.735 cm^3
• 极化性: 36.58276 Å^3
• 极化表面积: 59.0 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: 3.27
• LOG S: -6.54
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4