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

• ChemBase编号: 350756
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)c1cc(c(cc1)F)OC)CCC3
• Canonical SMILES: COc1cc(ccc1F)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H27FN2O2/c1-26-19-11-14(7-8-17(19)22)18-12-15-13-23(16-5-2-3-6-16)20(25)21(15)9-4-10-24(18)21/h7-8,11,15-16,18H,2-6,9-10,12-13H2,1H3/t15-,18-,21-/m0/s1
• InChIKey: PQYQUJLZZDNQIO-XERREHJYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(4-fluoro-3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(4-fluoro-3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(4-fluoro-3-methoxyphenyl)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): 0.66975003
• LogD (pH = 7.4): 2.4162006
• Log P: 3.0204723
• 摩尔折射率: 97.8961 cm^3
• 极化性: 38.108326 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2