ethyl N-{[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 674805
• 分子式: C11H16FN5O3
• 平均质量: 285.2748432
• 单一同位素质量: 285.12371762
• SMILES: N1(C(=O)c2ncn[nH]2)[C@@H](C[C@@H](C1)F)CNC(=O)OCC
• Canonical SMILES: CCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1[nH]ncn1)F
• InChI: InChI=1S/C11H16FN5O3/c1-2-20-11(19)13-4-8-3-7(12)5-17(8)10(18)9-14-6-15-16-9/h6-8H,2-5H2,1H3,(H,13,19)(H,14,15,16)/t7-,8-/m0/s1
• InChIKey: UJHBEETWJZROSO-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: ethyl N-{[(2S,4S)-4-fluoro-1-(2H-1,2,4-triazole-3-carbonyl)pyrrolidin-2-yl]methyl}carbamate
• 别名: ethyl {[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazol-5-ylcarbonyl)pyrrolidin-2-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 6.157711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6106388
• LogD (pH = 7.4): -1.638636
• Log P: -0.52663195
• 摩尔折射率: 67.8713 cm^3
• 极化性: 25.003437 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.19
• LOG S: -1.57
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5