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

• ChemBase编号: 328942
• 分子式: C17H19F3N2O
• 平均质量: 324.3407696
• 单一同位素质量: 324.1449479
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(C(F)(F)F)ccc1)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O/c1-21-10-13-9-14(22-7-3-6-16(13,22)15(21)23)11-4-2-5-12(8-11)17(18,19)20/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3/t13-,14-,16-/m0/s1
• InChIKey: PSQTYWWLSZGJAT-DZKIICNBSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-methyl-5-[3-(trifluoromethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-methyl-5-[3-(trifluoromethyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-methyl-5-[3-(trifluoromethyl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.37060666
• LogD (pH = 7.4): 2.077896
• Log P: 2.558588
• 摩尔折射率: 80.777 cm^3
• 极化性: 30.344652 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1