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

• ChemBase编号: 747924
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)CCC)C)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@@H]2[C@](C1)(CN(C2)CCO)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-3-4-14-7-15(19-12(2)18-14)21-9-13-8-20(5-6-22)10-17(13,11-21)16(23)24/h7,13,22H,3-6,8-11H2,1-2H3,(H,23,24)/t13-,17-/m1/s1
• InChIKey: MNDGBOXFKBRGLR-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.15
• LOG S: -4.69
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 91.8701 cm^3
• 极化性: 34.700466 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.9937346
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8360138
• LogD (pH = 7.4): -1.7082946
• Log P: -1.6616702