(3aR,6aR)-2-[(2,4-difluorophenyl)methyl]-5-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 409846
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(cc(cc1)F)F)CN(C2)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H]2[C@@](C1)(CN(C2)Cc1c[nH]cn1)C(=O)O
• InChI: InChI=1S/C18H20F2N4O2/c19-14-2-1-12(16(20)3-14)5-23-6-13-7-24(8-15-4-21-11-22-15)10-18(13,9-23)17(25)26/h1-4,11,13H,5-10H2,(H,21,22)(H,25,26)/t13-,18-/m1/s1
• InChIKey: PVHHHQSAXOGSMY-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(2,4-difluorophenyl)methyl]-5-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(2,4-difluorophenyl)methyl]-5-(1H-imidazol-4-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2,4-difluorobenzyl)-5-(1H-imidazol-4-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4103642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5218601
• LogD (pH = 7.4): -1.6153817
• Log P: -1.6155326
• 摩尔折射率: 91.7483 cm^3
• 极化性: 34.840973 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -4.71
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5