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

• ChemBase编号: 770056
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12nc(nc(c1cnn2C)N[C@H]1CN(C[C@@H]1O)C(C)C)C1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1Nc1nc(nc2c1cnn2C)C1CCCC1)C(C)C
• InChI: InChI=1S/C18H28N6O/c1-11(2)24-9-14(15(25)10-24)20-17-13-8-19-23(3)18(13)22-16(21-17)12-6-4-5-7-12/h8,11-12,14-15,25H,4-7,9-10H2,1-3H3,(H,20,21,22)/t14-,15-/m0/s1
• InChIKey: CJUWSNIAGGCBBN-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173776
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7978554
• LogD (pH = 7.4): 0.9827647
• Log P: 2.102407
• 摩尔折射率: 110.4891 cm^3
• 极化性: 37.800407 Å^3
• 极化表面积: 79.1 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: 2
• Log P: 1.46
• LOG S: -1.95
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4