N-{[(2S,4S)-4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 820943
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: N1(C(=O)c2sc(cc2)C)[C@@H](C[C@@H](C1)F)CNC(=O)N1CCOCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccc(s1)C)CNC(=O)N1CCOCC1
• InChI: InChI=1S/C16H22FN3O3S/c1-11-2-3-14(24-11)15(21)20-10-12(17)8-13(20)9-18-16(22)19-4-6-23-7-5-19/h2-3,12-13H,4-10H2,1H3,(H,18,22)/t12-,13-/m0/s1
• InChIKey: RBARXMWGXDPIPF-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl}morpholine-4-carboxamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(5-methyl-2-thienyl)carbonyl]pyrrolidin-2-yl}methyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.456941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.956108
• LogD (pH = 7.4): 0.95610803
• Log P: 0.95610803
• 摩尔折射率: 88.6512 cm^3
• 极化性: 33.46178 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3