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

• ChemBase编号: 547674
• 分子式: C24H25F3N2O2
• 平均质量: 430.4627096
• 单一同位素质量: 430.18681271
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(C(F)(F)F)cccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O2/c1-31-21-10-5-2-7-16(21)14-28-15-17-13-20(29-12-6-11-23(17,29)22(28)30)18-8-3-4-9-19(18)24(25,26)27/h2-5,7-10,17,20H,6,11-15H2,1H3/t17-,20-,23-/m0/s1
• InChIKey: MBGLSEPVUNWSDS-NYDSKATKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-5-[2-(trifluoromethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-5-[2-(trifluoromethyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methoxybenzyl)-5-[2-(trifluoromethyl)phenyl]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): 1.8650302
• LogD (pH = 7.4): 3.5918157
• Log P: 4.12539
• 摩尔折射率: 111.8528 cm^3
• 极化性: 42.384098 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: 4.46
• LOG S: -4.41
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3