(2R,6R)-4-[(2-fluoro-4-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: 667039
• 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)Cc1c(cc(cc1)OC)F)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C21H22FNO5/c1-26-14-4-3-13(18(22)7-14)9-23-10-17-16-6-5-15(27-2)8-19(16)28-12-21(17,11-23)20(24)25/h3-8,17H,9-12H2,1-2H3,(H,24,25)/t17-,21-/m1/s1
• InChIKey: MTYZEVPNYYTKGD-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2-fluoro-4-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-[(2-fluoro-4-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-(2-fluoro-4-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: 2.8700025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06868462
• LogD (pH = 7.4): -0.09196598
• Log P: -0.06879738
• 摩尔折射率: 100.4146 cm^3
• 极化性: 38.815544 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: 3.17
• LOG S: -6.8
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5