3-{[(2S,4S)-4-fluoro-1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl]methyl}-1-methyl-1-phenylurea

• ChemBase编号: 615619
• 分子式: C16H22FN3O2S
• 平均质量: 339.4281832
• 单一同位素质量: 339.14167618
• SMILES: N1([C@@H](C[C@@H](C1)F)CNC(=O)N(c1ccccc1)C)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H](C[C@H]1CNC(=O)N(c1ccccc1)C)F
• InChI: InChI=1S/C16H22FN3O2S/c1-19(13-6-4-3-5-7-13)16(22)18-9-14-8-12(17)10-20(14)15(21)11-23-2/h3-7,12,14H,8-11H2,1-2H3,(H,18,22)/t12-,14-/m0/s1
• InChIKey: WNKQDDCIWFFGBQ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,4S)-4-fluoro-1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl]methyl}-1-methyl-1-phenylurea
• IUPAC传统名: 3-{[(2S,4S)-4-fluoro-1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl]methyl}-1-methyl-1-phenylurea
• 别名: N'-({(2S,4S)-4-fluoro-1-[(methylthio)acetyl]pyrrolidin-2-yl}methyl)-N-methyl-N-phenylurea

理论计算性质

JChem

• Acid pKa: 15.5864105
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0332249
• LogD (pH = 7.4): 1.0332249
• Log P: 1.0332249
• 摩尔折射率: 89.2178 cm^3
• 极化性: 34.35191 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5