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

• ChemBase编号: 621230
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: [C@]12([C@@H](CN(C1)c1cc(ncn1)COC)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H26N4O4/c1-25-9-14-6-16(20-12-19-14)22-8-13-7-21(15-2-4-26-5-3-15)10-18(13,11-22)17(23)24/h6,12-13,15H,2-5,7-11H2,1H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: JEHIKFNDXBAWHA-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7784145
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.8143811
• LogD (pH = 7.4): -2.8035307
• Log P: -2.8036432
• 摩尔折射率: 96.6544 cm^3
• 极化性: 36.758015 Å^3
• 极化表面积: 88.02 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: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.94
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 5