(3aR,6aR)-2-(2-hydroxyethyl)-5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 426284
• 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(c4c(n3)CCC4)NC)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)c1nc(NC)c2c(n1)CCC2)C(=O)O
• InChI: InChI=1S/C17H25N5O3/c1-18-14-12-3-2-4-13(12)19-16(20-14)22-8-11-7-21(5-6-23)9-17(11,10-22)15(24)25/h11,23H,2-10H2,1H3,(H,24,25)(H,18,19,20)/t11-,17-/m1/s1
• InChIKey: WUXVUZMDWFYQRP-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-hydroxyethyl)-5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-hydroxyethyl)-5-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-hydroxyethyl)-5-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0803876
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.8118465
• LogD (pH = 7.4): -2.5389876
• Log P: -2.43437
• 摩尔折射率: 96.0235 cm^3
• 极化性: 35.14084 Å^3
• 极化表面积: 101.82 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: 3
• Log P: 2.68
• LOG S: -6.09
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5