N-{[(2S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}ethane-1-sulfonamide

• ChemBase编号: 551202
• 分子式: C15H24FN5O3S
• 平均质量: 373.4461632
• 单一同位素质量: 373.15838887
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)[C@@H](C[C@@H](C1)F)CNS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cnc(nc1C)N(C)C)F
• InChI: InChI=1S/C15H24FN5O3S/c1-5-25(23,24)18-7-12-6-11(16)9-21(12)14(22)13-8-17-15(20(3)4)19-10(13)2/h8,11-12,18H,5-7,9H2,1-4H3/t11-,12-/m0/s1
• InChIKey: JIPGUDFMNLVKKJ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}ethanesulfonamide
• 别名: N-[((2S,4S)-1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-4-fluoropyrrolidin-2-yl)methyl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.769741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5001817
• LogD (pH = 7.4): -0.49939096
• Log P: -0.4992146
• 摩尔折射率: 93.2642 cm^3
• 极化性: 35.31553 Å^3
• 极化表面积: 95.5 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: -0.18
• LOG S: -3.08
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5