1-{[(2S,4S)-4-fluoro-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 708210
• 分子式: C15H23FN6O2
• 平均质量: 338.3805232
• 单一同位素质量: 338.18665223
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1nnc2n1CCCC2)CNC(=O)N(C)C
• InChI: InChI=1S/C15H23FN6O2/c1-20(2)15(24)17-8-11-7-10(16)9-22(11)14(23)13-19-18-12-5-3-4-6-21(12)13/h10-11H,3-9H2,1-2H3,(H,17,24)/t10-,11-/m0/s1
• InChIKey: KFYUXRBGXHMUHQ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-4-fluoro-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(2S,4S)-4-fluoro-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)pyrrolidin-2-yl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.501617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0672673
• LogD (pH = 7.4): -1.067199
• Log P: -1.067198
• 摩尔折射率: 87.1124 cm^3
• 极化性: 31.822441 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.12
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3