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

• ChemBase编号: 483900
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc(cc1)OC)F)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1F)OC
• InChI: InChI=1S/C24H27FN2O3/c1-29-18-6-4-16(5-7-18)14-26-15-17-12-22(20-9-8-19(30-2)13-21(20)25)27-11-3-10-24(17,27)23(26)28/h4-9,13,17,22H,3,10-12,14-15H2,1-2H3/t17-,22-,24-/m0/s1
• InChIKey: SFPUNIYHBKSXDS-OWSXEPHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0659773
• LogD (pH = 7.4): 2.7668645
• Log P: 3.232572
• 摩尔折射率: 112.5587 cm^3
• 极化性: 43.57575 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.08
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3