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

• ChemBase编号: 426607
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@]12([C@@H](CN(c3nc(cc(n3)C)C3CCC3)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)c1nc(C)cc(n1)C1CCC1)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-12-7-15(13-3-2-4-13)20-17(19-12)22-9-14-8-21(5-6-23)10-18(14,11-22)16(24)25/h7,13-14,23H,2-6,8-11H2,1H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: YSDRUBBMSOTNJA-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0122163
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.879475
• LogD (pH = 7.4): -1.8466332
• Log P: -1.8435117
• 摩尔折射率: 94.242 cm^3
• 极化性: 35.818653 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 2
• Log P: 2.53
• LOG S: -5.96
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5