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

• ChemBase编号: 666087
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: [C@]12([C@@H](CN(c3nc(ncc3)N)C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: Nc1nccc(n1)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C17H25N5O2/c18-16-19-7-6-14(20-16)22-9-12-8-21(13-4-2-1-3-5-13)10-17(12,11-22)15(23)24/h6-7,12-13H,1-5,8-11H2,(H,23,24)(H2,18,19,20)/t12-,17-/m1/s1
• InChIKey: OFXUCOFFEZDWSX-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1380086
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3585718
• LogD (pH = 7.4): -1.2811776
• Log P: -1.0802155
• 摩尔折射率: 92.7946 cm^3
• 极化性: 34.636314 Å^3
• 极化表面积: 95.58 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: 1.78
• LOG S: -5.21
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3