N-{3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-oxopropyl}-2-fluorobenzamide

• ChemBase编号: 466308
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H23FN2O2/c1-13-6-7-14-11-22(12-15(14)10-13)18(23)8-9-21-19(24)16-4-2-3-5-17(16)20/h2-6,14-15H,7-12H2,1H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: GWBDGCJEIRJFTH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-oxopropyl}-2-fluorobenzamide
• IUPAC传统名: N-{3-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl}-2-fluorobenzamide
• 别名: 2-fluoro-N-{3-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9882637
• LogD (pH = 7.4): 1.9882632
• Log P: 1.9882638
• 摩尔折射率: 91.9317 cm^3
• 极化性: 34.444065 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4