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

• ChemBase编号: 468135
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)C(C)C)C)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1cc(nc(n1)C)C(C)C)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-12(2)15-7-16(20-13(3)19-15)22-9-14-8-21(5-6-25-4)10-18(14,11-22)17(23)24/h7,12,14H,5-6,8-11H2,1-4H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: NYHHWNUWTGXWHS-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1907184
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0294883
• LogD (pH = 7.4): -0.99846804
• Log P: -0.9639298
• 摩尔折射率: 96.5948 cm^3
• 极化性: 36.60452 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -4.64
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6