(3aR,5R,6S,7aS)-N-[2-(4-fluorophenoxy)phenyl]-5,6-dihydroxy-octahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 440238
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1(C(=O)Nc2c(Oc3ccc(F)cc3)cccc2)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)Nc1ccccc1Oc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O4/c22-15-5-7-16(8-6-15)28-20-4-2-1-3-17(20)23-21(27)24-11-13-9-18(25)19(26)10-14(13)12-24/h1-8,13-14,18-19,25-26H,9-12H2,(H,23,27)/t13-,14+,18+,19-
• InChIKey: POWZKRLPZNPWST-BZUPMSHVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-N-[2-(4-fluorophenoxy)phenyl]-5,6-dihydroxy-octahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,5R,6S,7aS)-N-[2-(4-fluorophenoxy)phenyl]-5,6-dihydroxy-octahydroisoindole-2-carboxamide
• 别名: (3aR*,5R*,6S*,7aS*)-N-[2-(4-fluorophenoxy)phenyl]-5,6-dihydroxyoctahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.759254
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.067284
• LogD (pH = 7.4): 2.0672662
• Log P: 2.0672843
• 摩尔折射率: 102.7633 cm^3
• 极化性: 39.05111 Å^3
• 极化表面积: 82.03 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.95
• 极化表面积: 82.03 Å^2