(2S,4S)-4-(4-{[(tert-butylcarbamoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 856583
• 分子式: C14H24N6O3
• 平均质量: 324.37876
• 单一同位素质量: 324.19098866
• SMILES: n1n(cc(n1)CN(C(=O)NC(C)(C)C)C)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C14H24N6O3/c1-14(2,3)16-13(23)19(4)7-9-8-20(18-17-9)10-5-11(12(21)22)15-6-10/h8,10-11,15H,5-7H2,1-4H3,(H,16,23)(H,21,22)/t10-,11-/m0/s1
• InChIKey: WQVJJHFJMBBFRS-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{[(tert-butylcarbamoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(4-{[(tert-butylcarbamoyl)(methyl)amino]methyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-(4-{[[(tert-butylamino)carbonyl](methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-L-proline

理论计算性质

JChem

• Acid pKa: 1.1616396
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.983674
• LogD (pH = 7.4): -2.9840298
• Log P: -2.9836729
• 摩尔折射率: 94.11 cm^3
• 极化性: 32.114475 Å^3
• 极化表面积: 112.38 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: 6
• 质子供体: 3
• Log P: -0.95
• LOG S: -4.13
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 5