(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol

• ChemBase编号: 383332
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O3/c1-21-19-14-3-2-4-15(14)22-20(23-19)24-8-7-13(16(25)10-24)12-5-6-17-18(9-12)27-11-26-17/h5-6,9,13,16,25H,2-4,7-8,10-11H2,1H3,(H,21,22,23)/t13-,16+/m0/s1
• InChIKey: YNKRSNYEJPULKL-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.451918
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1347069
• LogD (pH = 7.4): 2.4487438
• Log P: 2.6828754
• 摩尔折射率: 103.8986 cm^3
• 极化性: 38.39779 Å^3
• 极化表面积: 79.74 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: 3.28
• LOG S: -4.69
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 3