(3R,4R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 344442
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)nc(nc2c1CCC2)N
• Canonical SMILES: Nc1nc(N2C[C@H]([C@@](C2)(C)O)C)c2c(n1)CCC2
• InChI: InChI=1S/C13H20N4O/c1-8-6-17(7-13(8,2)18)11-9-4-3-5-10(9)15-12(14)16-11/h8,18H,3-7H2,1-2H3,(H2,14,15,16)/t8-,13+/m1/s1
• InChIKey: WESUOHMERBOBEF-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.371608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17112346
• LogD (pH = 7.4): 1.1524155
• Log P: 1.5016985
• 摩尔折射率: 72.4817 cm^3
• 极化性: 26.406456 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.03
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 1