3,3-diethyl-1-{[(2S,4S)-4-fluoro-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl]methyl}urea

• ChemBase编号: 820354
• 分子式: C17H26FN3O3S
• 平均质量: 371.4700432
• 单一同位素质量: 371.16789093
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@@H](C[C@@H](C1)F)CNC(=O)N(CC)CC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H](C[C@H]1CNC(=O)N(CC)CC)F
• InChI: InChI=1S/C17H26FN3O3S/c1-4-20(5-2)17(23)19-9-13-8-12(18)10-21(13)16(22)15-7-6-14(24-15)11-25-3/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,19,23)/t12-,13-/m0/s1
• InChIKey: HGCHJNILJFMFFR-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-{[(2S,4S)-4-fluoro-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl]methyl}urea
• IUPAC传统名: 3,3-diethyl-1-{[(2S,4S)-4-fluoro-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-2-yl]methyl}urea
• 别名: N,N-diethyl-N'-[((2S,4S)-4-fluoro-1-{5-[(methylthio)methyl]-2-furoyl}pyrrolidin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.287004
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0248513
• LogD (pH = 7.4): 1.0248513
• Log P: 1.0248514
• 摩尔折射率: 97.0456 cm^3
• 极化性: 36.60291 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.24
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7