1-{[(2S,4S)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 664132
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)Cc1csc(c1)C(=O)C)CNC(=O)N(C)C
• InChI: InChI=1S/C16H22FN3O3S/c1-10(21)14-4-11(9-24-14)5-15(22)20-8-12(17)6-13(20)7-18-16(23)19(2)3/h4,9,12-13H,5-8H2,1-3H3,(H,18,23)/t12-,13-/m0/s1
• InChIKey: QZLFKXRXGDRPHV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(2S,4S)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-({(2S,4S)-1-[(5-acetyl-3-thienyl)acetyl]-4-fluoropyrrolidin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.192757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06656053
• LogD (pH = 7.4): 0.06656054
• Log P: 0.0665606
• 摩尔折射率: 88.9746 cm^3
• 极化性: 33.818832 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.29
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5