N-{[(2S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}butane-1-sulfonamide

• ChemBase编号: 759490
• 分子式: C14H20ClFN2O3S2
• 平均质量: 382.9016032
• 单一同位素质量: 382.05879041
• SMILES: N1(C(=O)c2sc(cc2)Cl)[C@@H](C[C@@H](C1)F)CNS(=O)(=O)CCCC
• Canonical SMILES: CCCCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1ccc(s1)Cl)F
• InChI: InChI=1S/C14H20ClFN2O3S2/c1-2-3-6-23(20,21)17-8-11-7-10(16)9-18(11)14(19)12-4-5-13(15)22-12/h4-5,10-11,17H,2-3,6-9H2,1H3/t10-,11-/m0/s1
• InChIKey: KTRCNLOYLGQTSV-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}butane-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}butane-1-sulfonamide
• 别名: N-({(2S,4S)-1-[(5-chloro-2-thienyl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)butane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.353015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1561034
• LogD (pH = 7.4): 2.1556804
• Log P: 2.1561089
• 摩尔折射率: 87.6134 cm^3
• 极化性: 34.85909 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: 2.19
• LOG S: -3.86
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6