5-{3-[(4aS,8aR)-decahydroisoquinolin-2-yl]-3-oxopropyl}-5-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 448366
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CC[C@H]2[C@H](C1)CCCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H31FN2O2/c24-20-7-5-17(6-8-20)15-23(12-9-21(27)25-23)13-10-22(28)26-14-11-18-3-1-2-4-19(18)16-26/h5-8,18-19H,1-4,9-16H2,(H,25,27)/t18-,19-,23?/m0/s1
• InChIKey: IOOUFUZXRWOIQD-GVLQVIKUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4aS,8aR)-decahydroisoquinolin-2-yl]-3-oxopropyl}-5-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl}-5-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 5-(4-fluorobenzyl)-5-{3-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.78896
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1315982
• LogD (pH = 7.4): 3.1315987
• Log P: 3.131599
• 摩尔折射率: 107.1183 cm^3
• 极化性: 41.525467 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.67
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5