1-{[(2S,4S)-1-[3-(2,3-dihydro-1H-indol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 830458
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: N1(C(=O)CCN2c3c(CC2)cccc3)[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CCN1CCc2c1cccc2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27FN4O2/c1-22(2)19(26)21-12-16-11-15(20)13-24(16)18(25)8-10-23-9-7-14-5-3-4-6-17(14)23/h3-6,15-16H,7-13H2,1-2H3,(H,21,26)/t15-,16-/m0/s1
• InChIKey: QCSOTDCJNVDOTE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-1-[3-(2,3-dihydro-1H-indol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(2S,4S)-1-[3-(2,3-dihydroindol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-({(2S,4S)-1-[3-(2,3-dihydro-1H-indol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.879708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81029904
• LogD (pH = 7.4): 0.8210727
• Log P: 0.8212118
• 摩尔折射率: 98.8965 cm^3
• 极化性: 37.15885 Å^3
• 极化表面积: 55.89 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: 1.43
• LOG S: -3.06
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5