N-{[(2S,4S)-1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide

• ChemBase编号: 597500
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: N1(C(=O)[C@@H](Cc2c[nH]c3c2cccc3)N)[C@@H](C[C@@H](C1)F)CNC(=O)CC
• Canonical SMILES: CCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)F
• InChI: InChI=1S/C19H25FN4O2/c1-2-18(25)23-10-14-8-13(20)11-24(14)19(26)16(21)7-12-9-22-17-6-4-3-5-15(12)17/h3-6,9,13-14,16,22H,2,7-8,10-11,21H2,1H3,(H,23,25)/t13-,14-,16+/m0/s1
• InChIKey: DTXSVIKFAAGIDE-OFQRWUPVSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• IUPAC传统名: N-{[(2S,4S)-1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• 别名: N-{[(2S,4S)-4-fluoro-1-D-tryptophylpyrrolidin-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.322587
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6037529
• LogD (pH = 7.4): 0.09062948
• Log P: 0.7481439
• 摩尔折射率: 96.6759 cm^3
• 极化性: 38.68247 Å^3
• 极化表面积: 91.22 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: 3
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6