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

• ChemBase编号: 388641
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)F)OC)Cc1c(C)cccc1)CCC2
• Canonical SMILES: COc1cc(ccc1F)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C24H27FN2O2/c1-16-6-3-4-7-18(16)14-26-15-19-13-21(17-8-9-20(25)22(12-17)29-2)27-11-5-10-24(19,27)23(26)28/h3-4,6-9,12,19,21H,5,10-11,13-15H2,1-2H3/t19-,21-,24-/m0/s1
• InChIKey: QMRSGQNAAQOORD-PTLVVNQVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-fluoro-3-methoxyphenyl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-fluoro-3-methoxyphenyl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-fluoro-3-methoxyphenyl)-2-(2-methylbenzyl)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): 1.5582016
• LogD (pH = 7.4): 3.3036494
• Log P: 3.9036648
• 摩尔折射率: 111.1367 cm^3
• 极化性: 42.81341 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: 4.11
• LOG S: -3.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3