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

• ChemBase编号: 619808
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: [C@]12([C@@H](CN(c3nc(ncc3)N)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: Nc1nccc(n1)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C16H23N5O2/c17-15-18-5-4-13(19-15)21-8-12-7-20(6-11-2-1-3-11)9-16(12,10-21)14(22)23/h4-5,11-12H,1-3,6-10H2,(H,22,23)(H2,17,18,19)/t12-,16-/m1/s1
• InChIKey: PMRPIWLNVYHKRS-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0831523
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9315968
• LogD (pH = 7.4): -1.8526025
• Log P: -1.6644146
• 摩尔折射率: 88.3234 cm^3
• 极化性: 32.802265 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -4.59
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4