(2R,6R)-4-[(2,5-difluorophenyl)carbamoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 819157
• 分子式: C19H16F2N2O4
• 平均质量: 374.3381464
• 单一同位素质量: 374.10781344
• SMILES: [C@@]12([C@H](CN(C(=O)Nc3cc(ccc3F)F)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)F
• InChI: InChI=1S/C19H16F2N2O4/c20-11-5-6-14(21)15(7-11)22-18(26)23-8-13-12-3-1-2-4-16(12)27-10-19(13,9-23)17(24)25/h1-7,13H,8-10H2,(H,22,26)(H,24,25)/t13-,19-/m1/s1
• InChIKey: ODKWFKACMZCRTE-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2,5-difluorophenyl)carbamoyl]-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-[(2,5-difluorophenyl)carbamoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-{[(2,5-difluorophenyl)amino]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8041065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8313114
• LogD (pH = 7.4): -0.73101705
• Log P: 2.5295417
• 摩尔折射率: 92.495 cm^3
• 极化性: 34.38929 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.58
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2