N-{[(2S,4S)-4-fluoro-1-(propane-2-sulfonyl)pyrrolidin-2-yl]methyl}pentanamide

• ChemBase编号: 409859
• 分子式: C13H25FN2O3S
• 平均质量: 308.4126032
• 单一同位素质量: 308.15699189
• SMILES: S(=O)(=O)(N1[C@@H](C[C@@H](C1)F)CNC(=O)CCCC)C(C)C
• Canonical SMILES: CCCCC(=O)NC[C@@H]1C[C@@H](CN1S(=O)(=O)C(C)C)F
• InChI: InChI=1S/C13H25FN2O3S/c1-4-5-6-13(17)15-8-12-7-11(14)9-16(12)20(18,19)10(2)3/h10-12H,4-9H2,1-3H3,(H,15,17)/t11-,12-/m0/s1
• InChIKey: YEFWJOUEDWFYEJ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(propane-2-sulfonyl)pyrrolidin-2-yl]methyl}pentanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(propane-2-sulfonyl)pyrrolidin-2-yl]methyl}pentanamide
• 别名: N-{[(2S,4S)-4-fluoro-1-(isopropylsulfonyl)pyrrolidin-2-yl]methyl}pentanamide

理论计算性质

JChem

• Acid pKa: 15.126325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8103586
• LogD (pH = 7.4): 0.8103587
• Log P: 0.8103587
• 摩尔折射率: 75.3348 cm^3
• 极化性: 30.265688 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.47
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6