(3aR,6aR)-2-(2-amino-6-methylpyrimidin-4-yl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 528510
• 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(nc(c3)C)N)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1cc(nc(n1)N)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C17H25N5O2/c1-11-6-14(20-16(18)19-11)22-8-12-7-21(13-4-2-3-5-13)9-17(12,10-22)15(23)24/h6,12-13H,2-5,7-10H2,1H3,(H,23,24)(H2,18,19,20)/t12-,17-/m1/s1
• InChIKey: ZTVGGMIOTMNEBI-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1490757
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2081385
• LogD (pH = 7.4): -2.017848
• Log P: -1.4050672
• 摩尔折射率: 92.7851 cm^3
• 极化性: 34.560623 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: 1.68
• LOG S: -5.12
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3