methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-2H-indazole-3-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 634356
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1([nH]nc2c1CCCC2)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)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H22N4O3/c1-19-8-9(7-12(19)15(21)22-2)16-14(20)13-10-5-3-4-6-11(10)17-18-13/h9,12H,3-8H2,1-2H3,(H,16,20)(H,17,18)/t9-,12+/m1/s1
• InChIKey: DOETZJOOCDEXDY-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-2H-indazole-3-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-2H-indazole-3-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-[(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.424265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.046007533
• LogD (pH = 7.4): 0.39084136
• Log P: 0.4005975
• 摩尔折射率: 81.8411 cm^3
• 极化性: 30.973978 Å^3
• 极化表面积: 87.32 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.85
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4