N-{[(2S,4S)-4-fluoro-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-2-yl]methyl}propanamide

• ChemBase编号: 359916
• 分子式: C17H27FN4O2
• 平均质量: 338.4202832
• 单一同位素质量: 338.21180434
• SMILES: n1n(c(c(c1C)CCC(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)CC)C)C
• Canonical SMILES: CCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCc1c(C)nn(c1C)C)F
• InChI: InChI=1S/C17H27FN4O2/c1-5-16(23)19-9-14-8-13(18)10-22(14)17(24)7-6-15-11(2)20-21(4)12(15)3/h13-14H,5-10H2,1-4H3,(H,19,23)/t13-,14-/m0/s1
• InChIKey: KGCHOVDZJSLCMU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-2-yl]methyl}propanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[3-(trimethylpyrazol-4-yl)propanoyl]pyrrolidin-2-yl]methyl}propanamide
• 别名: N-({(2S,4S)-4-fluoro-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.102151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38360083
• LogD (pH = 7.4): 0.38608935
• Log P: 0.38612118
• 摩尔折射率: 101.0843 cm^3
• 极化性: 34.12672 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6