(3S,4R)-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 458868
• 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)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cnc2n(c1)ncc2S(=O)(=O)C)C
• InChI: InChI=1S/C17H27N5O2S/c1-12(2)14-10-21(11-15(14)20(3)4)8-13-6-18-17-16(25(5,23)24)7-19-22(17)9-13/h6-7,9,12,14-15H,8,10-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: DYJCPWGCCHQZSD-LSDHHAIUSA-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-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}pyrrolidin-3-amine

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): -2.8228154
• LogD (pH = 7.4): -1.6881845
• Log P: 0.61243564
• 摩尔折射率: 110.4716 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.7
• LOG S: -0.26
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 5