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

• ChemBase编号: 848785
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1oc(cc1)CCC)C(=O)O
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-2-4-15-5-6-16(26-15)11-22-9-14-10-23(18-20-7-3-8-21-18)13-19(14,12-22)17(24)25/h3,5-8,14H,2,4,9-13H2,1H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: UQWIXNOPMMNZOL-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.703816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6887413
• LogD (pH = 7.4): -0.6958094
• Log P: -0.6857926
• 摩尔折射率: 98.0447 cm^3
• 极化性: 36.92883 Å^3
• 极化表面积: 82.7 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: 3.12
• LOG S: -6.53
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6