N-{[(2S,4S)-4-fluoro-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl}-3-methylbutanamide

• ChemBase编号: 851768
• 分子式: C18H29FN4O2
• 平均质量: 352.4468632
• 单一同位素质量: 352.22745441
• SMILES: N1([C@@H](C[C@@H](C1)F)CNC(=O)CC(C)C)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: CC(CC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCCn1ccnc1C)F)C
• InChI: InChI=1S/C18H29FN4O2/c1-13(2)9-17(24)21-11-16-10-15(19)12-23(16)18(25)5-4-7-22-8-6-20-14(22)3/h6,8,13,15-16H,4-5,7,9-12H2,1-3H3,(H,21,24)/t15-,16-/m0/s1
• InChIKey: NAIZQGSTPTYPIH-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl}-3-methylbutanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-2-yl]methyl}-3-methylbutanamide
• 别名: N-({(2S,4S)-4-fluoro-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidin-2-yl}methyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.175842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50438136
• LogD (pH = 7.4): 0.2634616
• Log P: 0.5085285
• 摩尔折射率: 93.5119 cm^3
• 极化性: 36.119133 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 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: -3.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8