(3S,4R)-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 705803
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C17H27N5O2S/c1-5-6-14-11-21(12-15(14)20(2)3)9-13-7-18-17-16(25(4,23)24)8-19-22(17)10-13/h7-8,10,14-15H,5-6,9,11-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: NIZNBMXEZGUVCL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 19.424456
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.659495
• LogD (pH = 7.4): -1.5137302
• Log P: 0.7699852
• 摩尔折射率: 110.524 cm^3
• 极化性: 39.131462 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.51
• LOG S: -0.42
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 6