(3aR,6aR)-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 486136
• 分子式: C16H21F2N3O2
• 平均质量: 325.3536464
• 单一同位素质量: 325.16018337
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C)F
• InChI: InChI=1S/C16H21F2N3O2/c1-21-7-10-5-19-8-16(10,9-21)15(22)20-6-11-12(17)3-4-13(23-2)14(11)18/h3-4,10,19H,5-9H2,1-2H3,(H,20,22)/t10-,16-/m1/s1
• InChIKey: DHUUWXDEJKNMHY-QLJPJBMISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-(2,6-difluoro-3-methoxybenzyl)-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.909703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.2126427
• LogD (pH = 7.4): -3.1953697
• Log P: 0.33292782
• 摩尔折射率: 82.5905 cm^3
• 极化性: 31.63144 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.35
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4