ethyl N-{[(2S,4S)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 739093
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: N1(C(=O)CCc2nc3c([nH]2)cccc3)[C@@H](C[C@@H](C1)F)CNC(=O)OCC
• Canonical SMILES: CCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCc1nc2c([nH]1)cccc2)F
• InChI: InChI=1S/C18H23FN4O3/c1-2-26-18(25)20-10-13-9-12(19)11-23(13)17(24)8-7-16-21-14-5-3-4-6-15(14)22-16/h3-6,12-13H,2,7-11H2,1H3,(H,20,25)(H,21,22)/t12-,13-/m0/s1
• InChIKey: NXCKYXNZTCDKAR-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[(2S,4S)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: ethyl N-{[(2S,4S)-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate
• 别名: ethyl ({(2S,4S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 11.822891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82106686
• LogD (pH = 7.4): 1.05076
• Log P: 1.0547615
• 摩尔折射率: 92.5209 cm^3
• 极化性: 37.003666 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7