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

• ChemBase编号: 387410
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)F)OC)C)CCC2
• Canonical SMILES: COc1cc(ccc1F)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C17H21FN2O2/c1-19-10-12-9-14(11-4-5-13(18)15(8-11)22-2)20-7-3-6-17(12,20)16(19)21/h4-5,8,12,14H,3,6-7,9-10H2,1-2H3/t12-,14-,17-/m0/s1
• InChIKey: GGMJJLUBQBCRCB-JDFRZJQESA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-fluoro-3-methoxyphenyl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-fluoro-3-methoxyphenyl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-fluoro-3-methoxyphenyl)-2-methylhexahydro-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): -0.7086797
• LogD (pH = 7.4): 1.0420771
• Log P: 1.6657703
• 摩尔折射率: 81.4829 cm^3
• 极化性: 31.48501 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1