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

• ChemBase编号: 481052
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(nc2c1CCC2)N)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Nc1nc(N2CC[C@](C(C2)(C)C)(C)O)c2c(n1)CCC2
• InChI: InChI=1S/C15H24N4O/c1-14(2)9-19(8-7-15(14,3)20)12-10-5-4-6-11(10)17-13(16)18-12/h20H,4-9H2,1-3H3,(H2,16,17,18)/t15-/m0/s1
• InChIKey: GFRMAPIZTGTXCP-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S)-1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.503756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3711562
• LogD (pH = 7.4): 1.6923695
• Log P: 2.05401
• 摩尔折射率: 81.69 cm^3
• 极化性: 30.081465 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: 2.51
• LOG S: -3.36
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 1