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

• ChemBase编号: 402387
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@]12([C@@H](CN(c3nc(cc(n3)C)C3CCC3)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-11-6-15(13-4-3-5-13)20-17(19-11)22-8-14-7-21(12(2)23)9-18(14,10-22)16(24)25/h6,13-14H,3-5,7-10H2,1-2H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: FBQORCOAQRDQQN-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.25311816
• 摩尔折射率: 92.2209 cm^3
• 极化性: 34.901604 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: -0.9374632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8411147
• LogD (pH = 7.4): -2.398901

Provided by Chembridge

• Log P: 2.2
• LOG S: -3.59
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1