(3S)-3-amino-3-{1-[(4-fluorophenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}propanoic acid

• ChemBase编号: 720749
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: n1c(n(nc1C1CCOCC1)Cc1ccc(F)cc1)[C@H](CC(=O)O)N
• Canonical SMILES: OC(=O)C[C@@H](c1nc(nn1Cc1ccc(cc1)F)C1CCOCC1)N
• InChI: InChI=1S/C17H21FN4O3/c18-13-3-1-11(2-4-13)10-22-17(14(19)9-15(23)24)20-16(21-22)12-5-7-25-8-6-12/h1-4,12,14H,5-10,19H2,(H,23,24)/t14-/m0/s1
• InChIKey: HEGVYZYVRWVOTF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-amino-3-{1-[(4-fluorophenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}propanoic acid
• IUPAC传统名: (3S)-3-amino-3-{2-[(4-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl}propanoic acid
• 别名: (3S)-3-amino-3-[1-(4-fluorobenzyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2796752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9510046
• LogD (pH = 7.4): -0.9919195
• Log P: -0.9508258
• 摩尔折射率: 100.6693 cm^3
• 极化性: 34.017773 Å^3
• 极化表面积: 103.26 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -5.01
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 6