(3aS,6aS)-2-cyclopentyl-5-[2-(2,3-difluorophenyl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 349416
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1c(c(F)ccc1)F)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N2O3/c21-16-7-3-4-13(18(16)22)8-17(25)24-10-14-9-23(15-5-1-2-6-15)11-20(14,12-24)19(26)27/h3-4,7,14-15H,1-2,5-6,8-12H2,(H,26,27)/t14-,20-/m0/s1
• InChIKey: KUMUQZVNMVBDGU-XOBRGWDASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2652464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58456814
• LogD (pH = 7.4): -0.58254963
• Log P: -0.5825601
• 摩尔折射率: 95.4968 cm^3
• 极化性: 36.6055 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.82
• LOG S: -4.37
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4