(3aR,6aR)-2-(2,4-difluorobenzoyl)-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 794030
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(cc(cc3)F)F)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C17H20F2N2O4/c1-25-5-4-20-7-11-8-21(10-17(11,9-20)16(23)24)15(22)13-3-2-12(18)6-14(13)19/h2-3,6,11H,4-5,7-10H2,1H3,(H,23,24)/t11-,17-/m1/s1
• InChIKey: NBYSEBUZUPFFER-PIGZYNQJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0119076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9649781
• LogD (pH = 7.4): -1.9688406
• Log P: -1.9643178
• 摩尔折射率: 86.0757 cm^3
• 极化性: 32.402794 Å^3
• 极化表面积: 70.08 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: 1
• Log P: -0.06
• LOG S: -3.04
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5