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

• ChemBase编号: 450973
• 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(C1)C(=O)C1CC1)CN(C2)Cc1cnc(nc1)CC)C(=O)O
• Canonical SMILES: CCc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-2-15-19-5-12(6-20-15)7-21-8-14-9-22(16(23)13-3-4-13)11-18(14,10-21)17(24)25/h5-6,13-14H,2-4,7-11H2,1H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: GIRJELOKDXKWSU-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.817975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4188418
• LogD (pH = 7.4): -2.4530666
• Log P: -2.419369
• 摩尔折射率: 91.8563 cm^3
• 极化性: 35.34768 Å^3
• 极化表面积: 86.63 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: 1
• Log P: -1.26
• LOG S: -1.95
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5