[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 356596
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cnc2n(c1)ncc2S(=O)(=O)C)C
• InChI: InChI=1S/C17H27N5O3S/c1-4-20(2)9-14-10-21(11-15(14)12-23)7-13-5-18-17-16(26(3,24)25)6-19-22(17)8-13/h5-6,8,14-15,23H,4,7,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: MEKDAXJQDKONHU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: -2.11
• LOG S: 0.42
• 极化表面积: 91.04 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.4181385
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.792623
• LogD (pH = 7.4): -3.6109128
• Log P: -1.1542683
• 摩尔折射率: 112.9393 cm^3
• 极化性: 39.774033 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7