methyl (2S,4R)-1-methyl-4-[3-(1H-1,2,4-triazol-1-yl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 677765
• 分子式: C12H19N5O3
• 平均质量: 281.31096
• 单一同位素质量: 281.14878949
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCn1ncnc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCn1cncn1
• InChI: InChI=1S/C12H19N5O3/c1-16-6-9(5-10(16)12(19)20-2)15-11(18)3-4-17-8-13-7-14-17/h7-10H,3-6H2,1-2H3,(H,15,18)/t9-,10+/m1/s1
• InChIKey: ICGISGMXDNBWFX-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.054263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9533689
• LogD (pH = 7.4): -1.3671254
• Log P: -1.3510042
• 摩尔折射率: 82.8231 cm^3
• 极化性: 27.541492 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.19
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6