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

• ChemBase编号: 335955
• 分子式: C23H24ClFN2O2
• 平均质量: 414.9002632
• 单一同位素质量: 414.15103392
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc(cc1)F)Cl)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1Cl)F
• InChI: InChI=1S/C23H24ClFN2O2/c1-29-21-6-3-2-5-15(21)13-26-14-16-11-20(18-8-7-17(25)12-19(18)24)27-10-4-9-23(16,27)22(26)28/h2-3,5-8,12,16,20H,4,9-11,13-14H2,1H3/t16-,20-,23-/m0/s1
• InChIKey: AIFYJQNQYUUMTK-GRWTVWFQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-chloro-4-fluorophenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-chloro-4-fluorophenyl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-chloro-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): 2.245323
• LogD (pH = 7.4): 3.7623653
• Log P: 3.9942882
• 摩尔折射率: 110.9003 cm^3
• 极化性: 42.942753 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: 4.44
• LOG S: -4.26
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3