methyl (2S,4R)-1-methyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-amido}pyrrolidine-2-carboxylate

• ChemBase编号: 423136
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C14H21N5O3/c1-18-8-9(7-10(18)14(21)22-2)15-13(20)12-17-16-11-5-3-4-6-19(11)12/h9-10H,3-8H2,1-2H3,(H,15,20)/t9-,10+/m1/s1
• InChIKey: ZSEYNONIUSFZFD-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-amido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-amido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-[(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.903521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2131246
• LogD (pH = 7.4): -0.8404161
• Log P: -0.83282214
• 摩尔折射率: 80.6997 cm^3
• 极化性: 30.149279 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.8
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4