(2R,6R)-4-[2-(4-fluoro-3-methylphenyl)acetyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 667516
• 分子式: C22H22FNO5
• 平均质量: 399.4121832
• 单一同位素质量: 399.14820103
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)Cc1cc(c(cc1)F)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)Cc1ccc(c(c1)C)F)C(=O)O
• InChI: InChI=1S/C22H22FNO5/c1-13-7-14(3-6-18(13)23)8-20(25)24-10-17-16-5-4-15(28-2)9-19(16)29-12-22(17,11-24)21(26)27/h3-7,9,17H,8,10-12H2,1-2H3,(H,26,27)/t17-,22-/m1/s1
• InChIKey: QOFLIHCSBMOGNA-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(4-fluoro-3-methylphenyl)acetyl]-11-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-(4-fluoro-3-methylphenyl)acetyl]-11-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-[(4-fluoro-3-methylphenyl)acetyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6814978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85254824
• LogD (pH = 7.4): -0.64360297
• Log P: 2.669231
• 摩尔折射率: 103.3731 cm^3
• 极化性: 39.606606 Å^3
• 极化表面积: 76.07 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: 3.53
• LOG S: -5.13
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4