(3aS,6aS)-5-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase编号: 822531
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: N1(C(=O)c2c(Cc3cc(c(cc3)C)F)cccc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H25FN2O/c1-15-7-8-16(12-20(15)23)11-17-5-3-4-6-19(17)22(26)25-13-18-9-10-24(2)21(18)14-25/h3-8,12,18,21H,9-11,13-14H2,1-2H3/t18-,21+/m0/s1
• InChIKey: CJJAAJUWTISDAA-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS,6aS)-5-[2-(3-fluoro-4-methylbenzyl)benzoyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1428417
• LogD (pH = 7.4): 2.8992002
• Log P: 3.9917927
• 摩尔折射率: 103.1951 cm^3
• 极化性: 38.89115 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3