(3aR,6aR)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 828709
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H22N4O4/c25-18(26)20-12-23(9-14-2-3-16-17(8-14)28-7-6-27-16)10-15(20)11-24(13-20)19-21-4-1-5-22-19/h1-5,8,15H,6-7,9-13H2,(H,25,26)/t15-,20-/m1/s1
• InChIKey: XPLHXUGDHCYOMY-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.266267
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4024367
• LogD (pH = 7.4): -1.4162819
• Log P: -1.4007591
• 摩尔折射率: 102.3365 cm^3
• 极化性: 38.93703 Å^3
• 极化表面积: 88.02 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: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.85
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4