2-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 503093
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCC(=O)Nc1c(c(c(cc1)F)F)F
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCC(=O)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H19F3N4O2/c1-23-6-9-4-20-7-16(9,8-23)15(25)21-5-12(24)22-11-3-2-10(17)13(18)14(11)19/h2-3,9,20H,4-8H2,1H3,(H,21,25)(H,22,24)/t9-,16-/m1/s1
• InChIKey: CZQJEDAABIEEQJ-JDNHERCYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: 2-{[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2,3,4-trifluorophenyl)acetamide
• 别名: (3aR*,6aR*)-2-methyl-N-{2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.119246
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.836811
• LogD (pH = 7.4): -3.7798383
• Log P: -0.7825497
• 摩尔折射率: 86.093 cm^3
• 极化性: 31.983381 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4