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

• ChemBase编号: 863421
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)OC)N)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: COc1cc(nc(n1)N)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C17H25N5O3/c1-25-14-5-13(19-16(18)20-14)22-8-12-7-21(6-11-3-2-4-11)9-17(12,10-22)15(23)24/h5,11-12H,2-4,6-10H2,1H3,(H,23,24)(H2,18,19,20)/t12-,17-/m1/s1
• InChIKey: LLUFJLFUGMCOFU-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9582224
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.4265528
• LogD (pH = 7.4): -1.3005085
• Log P: -1.2279761
• 摩尔折射率: 95.1001 cm^3
• 极化性: 35.347687 Å^3
• 极化表面积: 104.81 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: 2
• Log P: 1.99
• LOG S: -5.5
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5