(3aS,6aS)-2-(2,5-difluorobenzoyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 482488
• 分子式: C20H19F2N3O3
• 平均质量: 387.3799664
• 单一同位素质量: 387.13944792
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccc(c3)F)F)C1)CN(C2)Cc1cnccc1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1)C(=O)O)F
• InChI: InChI=1S/C20H19F2N3O3/c21-15-3-4-17(22)16(6-15)18(26)25-10-14-9-24(8-13-2-1-5-23-7-13)11-20(14,12-25)19(27)28/h1-7,14H,8-12H2,(H,27,28)/t14-,20-/m0/s1
• InChIKey: QYJUCOASWCIXGZ-XOBRGWDASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2156987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4111325
• LogD (pH = 7.4): -1.424155
• Log P: -1.4102262
• 摩尔折射率: 97.4879 cm^3
• 极化性: 36.630756 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.25
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4