N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 583304
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)c2c(ncnc2)CCC)C1)C(C)C)C
• Canonical SMILES: CCCc1ncncc1C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-5-6-14-12(7-17-10-18-14)16(21)19-15-9-20(24(4,22)23)8-13(15)11(2)3/h7,10-11,13,15H,5-6,8-9H2,1-4H3,(H,19,21)/t13-,15+/m1/s1
• InChIKey: VXVUGCMYTWQNCL-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-4-propyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.289679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3002009
• LogD (pH = 7.4): 0.30021665
• Log P: 0.30021736
• 摩尔折射率: 92.5407 cm^3
• 极化性: 36.19583 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5