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

• ChemBase编号: 597462
• 分子式: C23H23F3N2O2
• 平均质量: 416.4361296
• 单一同位素质量: 416.17116265
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c(ccc1F)F)F)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C23H23F3N2O2/c1-30-16-5-3-14(4-6-16)12-27-13-15-11-19(20-17(24)7-8-18(25)21(20)26)28-10-2-9-23(15,28)22(27)29/h3-8,15,19H,2,9-13H2,1H3/t15-,19-,23-/m0/s1
• InChIKey: ALAGGBQPGICMBJ-FOMLIJIXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(2,3,6-trifluorophenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(2,3,6-trifluorophenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(4-methoxybenzyl)-5-(2,3,6-trifluorophenyl)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): 2.5994968
• LogD (pH = 7.4): 3.6195433
• Log P: 3.6756473
• 摩尔折射率: 106.5283 cm^3
• 极化性: 40.46454 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: 3.94
• LOG S: -3.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3