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

• ChemBase编号: 609166
• 分子式: C21H22FNO5
• 平均质量: 387.4014832
• 单一同位素质量: 387.14820103
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1cc(c(cc1)F)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccc(c(c1)OC)F)C(=O)O
• InChI: InChI=1S/C21H22FNO5/c1-26-14-4-5-15-16-10-23(9-13-3-6-17(22)19(7-13)27-2)11-21(16,20(24)25)12-28-18(15)8-14/h3-8,16H,9-12H2,1-2H3,(H,24,25)/t16-,21-/m1/s1
• InChIKey: LZVKMVSETIZHEW-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8706012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.069298774
• LogD (pH = 7.4): -0.08385245
• Log P: -0.069155134
• 摩尔折射率: 100.4146 cm^3
• 极化性: 38.81606 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.72
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5