(3aS,6aS)-2-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 643740
• 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)C1CCOCC1)CN(C2)Cc1nc(nc(c1)O)C)C(=O)O
• Canonical SMILES: Oc1cc(CN2C[C@@H]3[C@](C2)(CN(C3)C2CCOCC2)C(=O)O)nc(n1)C
• InChI: InChI=1S/C18H26N4O4/c1-12-19-14(6-16(23)20-12)9-21-7-13-8-22(15-2-4-26-5-3-15)11-18(13,10-21)17(24)25/h6,13,15H,2-5,7-11H2,1H3,(H,24,25)(H,19,20,23)/t13-,18-/m0/s1
• InChIKey: FXSGVCNERKIHPW-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.200009
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.1574707
• LogD (pH = 7.4): -2.690248
• Log P: -2.6830766
• 摩尔折射率: 95.8067 cm^3
• 极化性: 36.97955 Å^3
• 极化表面积: 99.02 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: 8
• 质子供体: 2
• Log P: 0.47
• LOG S: -4.31
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4