(2R,6R)-4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 725255
• 分子式: C22H20FNO4
• 平均质量: 381.3969032
• 单一同位素质量: 381.13763635
• SMILES: [C@@]12([C@H](CN(C(=O)C3(CC3)c3c(F)cccc3)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1C1(CC1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C22H20FNO4/c23-17-7-3-2-6-15(17)21(9-10-21)19(25)24-11-16-14-5-1-4-8-18(14)28-13-22(16,12-24)20(26)27/h1-8,16H,9-13H2,(H,26,27)/t16-,22-/m1/s1
• InChIKey: PKKHAAOMPNMDID-OPAMFIHVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.033057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4709828
• LogD (pH = 7.4): -0.19104865
• Log P: 2.9487555
• 摩尔折射率: 99.142 cm^3
• 极化性: 38.24975 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.01
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3