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

• ChemBase编号: 407701
• 分子式: C25H27FN2O2
• 平均质量: 406.4924832
• 单一同位素质量: 406.20565633
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1ccc(F)cc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C25H27FN2O2/c1-30-23-6-3-2-5-19(23)16-27-17-20-15-22(12-9-18-7-10-21(26)11-8-18)28-14-4-13-25(20,28)24(27)29/h2-3,5-12,20,22H,4,13-17H2,1H3/b12-9+/t20-,22+,25-/m0/s1
• InChIKey: DVOVXGZQPXRHEP-PLMJGLBUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[(E)-2-(4-fluorophenyl)vinyl]-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): 1.3369769
• LogD (pH = 7.4): 3.1108773
• Log P: 4.0001593
• 摩尔折射率: 116.4141 cm^3
• 极化性: 44.56488 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4