N-[(3R,4S)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 710210
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: N1(c2nc(nc(c2)CCC)C)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CCCc1nc(C)nc(c1)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H28N4O2S/c1-6-7-13-8-16(18-12(4)17-13)20-9-14(11(2)3)15(10-20)19-23(5,21)22/h8,11,14-15,19H,6-7,9-10H2,1-5H3/t14-,15+/m1/s1
• InChIKey: UBLZXJRIGVLAJB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methyl-6-propylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(2-methyl-6-propyl-4-pyrimidinyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.370947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2322624
• LogD (pH = 7.4): 2.433836
• Log P: 2.5304847
• 摩尔折射率: 93.0354 cm^3
• 极化性: 36.21813 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.44
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5