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

• ChemBase编号: 403580
• 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](c4c(ccc(c4)OC)F)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1)F
• InChI: InChI=1S/C21H27FN2O2/c1-26-16-7-8-18(22)17(12-16)19-11-14-13-23(15-5-2-3-6-15)20(25)21(14)9-4-10-24(19)21/h7-8,12,14-15,19H,2-6,9-11,13H2,1H3/t14-,19-,21-/m0/s1
• InChIKey: BFIKSQVFWOHNLD-JBYOLUDKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(2-fluoro-5-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(2-fluoro-5-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(2-fluoro-5-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): 0.86085284
• LogD (pH = 7.4): 2.5595884
• Log P: 3.0204723
• 摩尔折射率: 97.8961 cm^3
• 极化性: 38.10765 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: 3.54
• LOG S: -3.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2