(3S,4S)-1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 381774
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C18H27N5O2/c1-11(2)25-15-10-23(9-14(15)24)18-13-8-19-22(3)17(13)20-16(21-18)12-6-4-5-7-12/h8,11-12,14-15,24H,4-7,9-10H2,1-3H3/t14-,15-/m0/s1
• InChIKey: LTTKIDBEDVIBKK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-isopropoxy-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.773325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6281922
• LogD (pH = 7.4): 2.628264
• Log P: 2.6282651
• 摩尔折射率: 107.7483 cm^3
• 极化性: 36.977043 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.06
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4