(3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-cyclopentanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 692700
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(c1nc(ncc1)N)C2)C(=O)O
• Canonical SMILES: Nc1nccc(n1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c18-16-19-6-5-13(20-16)21-7-12-8-22(10-17(12,9-21)15(24)25)14(23)11-3-1-2-4-11/h5-6,11-12H,1-4,7-10H2,(H,24,25)(H2,18,19,20)/t12-,17-/m0/s1
• InChIKey: DCTBBTQCEDUHPJ-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9197028
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9381353
• LogD (pH = 7.4): -1.279325
• Log P: -0.95694524
• 摩尔折射率: 92.6528 cm^3
• 极化性: 34.377876 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.25
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 3