(5S,9aS,9bS)-5-(2-chloro-6-fluorophenyl)-2-[(3-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 545947
• 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(Cl)cccc1F)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c(F)cccc1Cl
• InChI: InChI=1S/C23H24ClFN2O2/c1-29-17-6-2-5-15(11-17)13-26-14-16-12-20(21-18(24)7-3-8-19(21)25)27-10-4-9-23(16,27)22(26)28/h2-3,5-8,11,16,20H,4,9-10,12-14H2,1H3/t16-,20-,23-/m0/s1
• InChIKey: ZGLWWORCYMAQPS-GRWTVWFQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-chloro-6-fluorophenyl)-2-[(3-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-chloro-6-fluorophenyl)-2-[(3-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-chloro-6-fluorophenyl)-2-(3-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): 2.3500311
• LogD (pH = 7.4): 3.8040297
• Log P: 3.9942882
• 摩尔折射率: 110.9003 cm^3
• 极化性: 42.942432 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: -3.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3