N-[(3S,4R)-4-(propan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 360092
• 分子式: C13H19F3N4O2S
• 平均质量: 352.3757696
• 单一同位素质量: 352.11808153
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C13H19F3N4O2S/c1-8(2)9-6-20(7-10(9)19-23(3,21)22)12-17-5-4-11(18-12)13(14,15)16/h4-5,8-10,19H,6-7H2,1-3H3/t9-,10+/m0/s1
• InChIKey: ZUFOTKIWDIEKST-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.33352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7757903
• LogD (pH = 7.4): 1.7758248
• Log P: 1.776279
• 摩尔折射率: 79.8258 cm^3
• 极化性: 30.312761 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.78
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4