2-({[(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 707690
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2c3c(ncn2)CCC3)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1CCC2)CC
• InChI: InChI=1S/C17H28N4O2/c1-2-20(6-7-22)8-13-9-21(10-14(13)11-23)17-15-4-3-5-16(15)18-12-19-17/h12-14,22-23H,2-11H2,1H3/t13-,14-/m1/s1
• InChIKey: ORQJZPPSKZMEPN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.19546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3142443
• LogD (pH = 7.4): -1.6193658
• Log P: 0.35479015
• 摩尔折射率: 92.8335 cm^3
• 极化性: 34.775455 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -0.72
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7