(5S,9aS,9bS)-5-(4-fluorophenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 700772
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)F)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-28-21-6-3-2-5-17(21)14-25-15-18-13-20(16-7-9-19(24)10-8-16)26-12-4-11-23(18,26)22(25)27/h2-3,5-10,18,20H,4,11-15H2,1H3/t18-,20-,23-/m0/s1
• InChIKey: NXTFGGKIHZMJEC-LEDOBFOHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-fluorophenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-fluorophenyl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-fluorophenyl)-2-(2-methoxybenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8078633
• LogD (pH = 7.4): 2.5809145
• Log P: 3.3902435
• 摩尔折射率: 106.0955 cm^3
• 极化性: 41.049526 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3