(2S,4S)-N-ethyl-4-{4-[(N-methyl-1-thiophen-2-ylformamido)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 371844
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: n1n(cc(n1)CN(C(=O)c1sccc1)C)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)c1cccs1)C
• InChI: InChI=1S/C16H22N6O2S/c1-3-17-15(23)13-7-12(8-18-13)22-10-11(19-20-22)9-21(2)16(24)14-5-4-6-25-14/h4-6,10,12-13,18H,3,7-9H2,1-2H3,(H,17,23)/t12-,13-/m0/s1
• InChIKey: CJFRRZLJXRRDGO-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{4-[(N-methyl-1-thiophen-2-ylformamido)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-{4-[(N-methyl-1-thiophen-2-ylformamido)methyl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-ethyl-4-(4-{[methyl(2-thienylcarbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.986123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9973812
• LogD (pH = 7.4): -1.6042033
• Log P: 0.084328294
• 摩尔折射率: 105.7589 cm^3
• 极化性: 36.017475 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.19
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6