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

• ChemBase编号: 314250
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(nc(nc2c1CCC2)N)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Nc1nc(N2CC[C@@]([C@@H](C2)C)(O)C2CCC2)c2c(n1)CCC2
• InChI: InChI=1S/C17H26N4O/c1-11-10-21(9-8-17(11,22)12-4-2-5-12)15-13-6-3-7-14(13)19-16(18)20-15/h11-12,22H,2-10H2,1H3,(H2,18,19,20)/t11-,17+/m1/s1
• InChIKey: CSODRNPGGOKEOX-DIFFPNOSSA-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}-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-cyclobutyl-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74608564
• LogD (pH = 7.4): 2.0670178
• Log P: 2.4299963
• 摩尔折射率: 89.1415 cm^3
• 极化性: 33.03479 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.88
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2