(2R,6R)-4-[2-(2,5-dimethylphenyl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 605220
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1c(ccc(c1)C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C22H23NO4/c1-14-7-8-15(2)16(9-14)10-20(24)23-11-18-17-5-3-4-6-19(17)27-13-22(18,12-23)21(25)26/h3-9,18H,10-13H2,1-2H3,(H,25,26)/t18-,22-/m1/s1
• InChIKey: JWGRZDCLJYQCPE-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.061296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7468915
• LogD (pH = 7.4): 0.074756764
• Log P: 3.1976216
• 摩尔折射率: 101.7347 cm^3
• 极化性: 39.121735 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.4
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3