(3aS,6aS)-2-cyclobutanecarbonyl-5-[6-(methoxymethyl)pyrimidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 642408
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)c1cc(ncn1)COC)C(=O)O
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-26-8-14-5-15(20-11-19-14)21-6-13-7-22(16(23)12-3-2-4-12)10-18(13,9-21)17(24)25/h5,11-13H,2-4,6-10H2,1H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: QRHSRJSWKQQXGX-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4988146
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3893908
• LogD (pH = 7.4): -2.8861182
• Log P: -0.3384769
• 摩尔折射率: 94.4503 cm^3
• 极化性: 35.776165 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.87
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5