ethyl N-{[(2S,4S)-4-fluoro-1-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 405899
• 分子式: C17H21FN6O3
• 平均质量: 376.3854432
• 单一同位素质量: 376.16591678
• SMILES: N1(C(=O)Cc2ccc(n3nnnc3)cc2)[C@@H](C[C@@H](C1)F)CNC(=O)OCC
• Canonical SMILES: CCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cc1ccc(cc1)n1cnnn1)F
• InChI: InChI=1S/C17H21FN6O3/c1-2-27-17(26)19-9-15-8-13(18)10-23(15)16(25)7-12-3-5-14(6-4-12)24-11-20-21-22-24/h3-6,11,13,15H,2,7-10H2,1H3,(H,19,26)/t13-,15-/m0/s1
• InChIKey: UDOBCXIDGHQZSR-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[(2S,4S)-4-fluoro-1-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: ethyl N-{[(2S,4S)-4-fluoro-1-{2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetyl}pyrrolidin-2-yl]methyl}carbamate
• 别名: ethyl [((2S,4S)-4-fluoro-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}pyrrolidin-2-yl)methyl]carbamate

理论计算性质

JChem

• Acid pKa: 14.421643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49574846
• LogD (pH = 7.4): 0.49574852
• Log P: 0.49574855
• 摩尔折射率: 96.5189 cm^3
• 极化性: 36.268795 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.52
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7