(3aS,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase编号: 649660
• 分子式: C15H20F2N2O
• 平均质量: 282.3289064
• 单一同位素质量: 282.15436971
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: COc1ccc(c(c1CN1C[C@@H]2[C@H](C1)CCN2C)F)F
• InChI: InChI=1S/C15H20F2N2O/c1-18-6-5-10-7-19(9-13(10)18)8-11-14(20-2)4-3-12(16)15(11)17/h3-4,10,13H,5-9H2,1-2H3/t10-,13+/m0/s1
• InChIKey: AKUDNXUXUGCNFH-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS*,6aS*)-5-(2,3-difluoro-6-methoxybenzyl)-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2564545
• LogD (pH = 7.4): 0.2780087
• Log P: 2.0150123
• 摩尔折射率: 74.7672 cm^3
• 极化性: 28.516216 Å^3
• 极化表面积: 15.71 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: 1.45
• LOG S: -1.49
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3