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

• ChemBase编号: 437259
• 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]1c1c(cc(cc1)OC)F)CCc1ccccc1)CCC2
• Canonical SMILES: COc1ccc(c(c1)F)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C24H27FN2O2/c1-29-19-8-9-20(21(25)15-19)22-14-18-16-26(13-10-17-6-3-2-4-7-17)23(28)24(18)11-5-12-27(22)24/h2-4,6-9,15,18,22H,5,10-14,16H2,1H3/t18-,22-,24-/m0/s1
• InChIKey: LTQXYTXZYALXIT-OEOAZWSVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-fluoro-4-methoxyphenyl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-fluoro-4-methoxyphenyl)-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-fluoro-4-methoxyphenyl)-2-(2-phenylethyl)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): 1.4740481
• LogD (pH = 7.4): 3.1861823
• Log P: 3.6789045
• 摩尔折射率: 110.8505 cm^3
• 极化性: 42.891598 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4