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

• ChemBase编号: 464154
• 分子式: C21H22FNO4
• 平均质量: 371.4020832
• 单一同位素质量: 371.15328641
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1c(cc(cc1)C)F)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1ccc(cc1F)C)C(=O)O
• InChI: InChI=1S/C21H22FNO4/c1-13-6-7-14(17(22)8-13)9-23-10-16-15-4-3-5-18(26-2)19(15)27-12-21(16,11-23)20(24)25/h3-8,16H,9-12H2,1-2H3,(H,24,25)/t16-,21-/m1/s1
• InChIKey: MBRPVZUEHRGVAA-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0468767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6021127
• LogD (pH = 7.4): 0.5868823
• Log P: 0.6025137
• 摩尔折射率: 98.9926 cm^3
• 极化性: 38.03424 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: 3.69
• LOG S: -7.13
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4