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

• ChemBase编号: 575966
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccc(c3)C)C)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1cc(C)ccc1C)C(=O)O
• InChI: InChI=1S/C22H23NO5/c1-13-7-8-14(2)16(9-13)20(24)23-10-17-15-5-4-6-18(27-3)19(15)28-12-22(17,11-23)21(25)26/h4-9,17H,10-12H2,1-3H3,(H,25,26)/t17-,22-/m1/s1
• InChIKey: JWSWLYCEZRGUDC-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(2,5-dimethylbenzoyl)-10-methoxy-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-(2,5-dimethylbenzoyl)-10-methoxy-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-dimethylbenzoyl)-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9184172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.471827
• LogD (pH = 7.4): -0.14419891
• Log P: 3.059785
• 摩尔折射率: 104.1465 cm^3
• 极化性: 39.605545 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: 2.96
• LOG S: -4.51
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3