methyl (2S,4S)-1-methyl-4-[2-(1H-1,2,4-triazol-5-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 827687
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3ncn[nH]3)cccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C16H19N5O3/c1-21-8-10(7-13(21)16(23)24-2)19-15(22)12-6-4-3-5-11(12)14-17-9-18-20-14/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,22)(H,17,18,20)/t10-,13-/m0/s1
• InChIKey: VDQFBZSXEFWELG-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[2-(1H-1,2,4-triazol-5-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[2-(2H-1,2,4-triazol-3-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.124571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.060650468
• LogD (pH = 7.4): 0.4054482
• Log P: 0.49267682
• 摩尔折射率: 99.1809 cm^3
• 极化性: 33.84301 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: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.12
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5