(3S,7S)-5-(3-fluoropyridin-4-yl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 398186
• 分子式: C18H17FN2O3
• 平均质量: 328.3375832
• 单一同位素质量: 328.12232063
• SMILES: [C@@]12(CN(c3c(F)cncc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Fc1cnccc1N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H17FN2O3/c19-14-8-20-6-5-15(14)21-9-13-10-24-16-4-2-1-3-12(16)7-18(13,11-21)17(22)23/h1-6,8,13H,7,9-11H2,(H,22,23)/t13-,18+/m0/s1
• InChIKey: PHAXNDZALYXMRP-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(3-fluoropyridin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(3-fluoropyridin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(3-fluoropyridin-4-yl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8770251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0152539
• LogD (pH = 7.4): 0.015338343
• Log P: 1.0640333
• 摩尔折射率: 85.8734 cm^3
• 极化性: 32.49626 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.87
• LOG S: -3.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2