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

• ChemBase编号: 483195
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: [C@@]12([C@H](CN(C1)c1cc(ncn1)COC)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: COCc1ncnc(c1)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-10(20)18-4-11-5-19(8-15(11,7-18)14(21)22)13-3-12(6-23-2)16-9-17-13/h3,9,11H,4-8H2,1-2H3,(H,21,22)/t11-,15-/m0/s1
• InChIKey: GTSGCBGQZXQZAV-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.411889
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7321608
• LogD (pH = 7.4): -4.156114
• Log P: -1.6488131
• 摩尔折射率: 82.4501 cm^3
• 极化性: 31.00752 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -1.25
• LOG S: -1.78
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4