(2S,4R)-N-methyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 644044
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cn1nnnc1)Cc1oc(cc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)Cn1cnnn1
• InChI: InChI=1S/C15H21N7O3/c1-10-3-4-12(25-10)7-21-6-11(5-13(21)15(24)16-2)18-14(23)8-22-9-17-19-20-22/h3-4,9,11,13H,5-8H2,1-2H3,(H,16,24)(H,18,23)/t11-,13+/m1/s1
• InChIKey: ZYZFSOABKDTNCR-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(1,2,3,4-tetrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-1-[(5-methyl-2-furyl)methyl]-4-[(1H-tetrazol-1-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.332393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6128044
• LogD (pH = 7.4): -1.7329385
• Log P: -1.694771
• 摩尔折射率: 101.6258 cm^3
• 极化性: 33.54173 Å^3
• 极化表面积: 118.18 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: 7
• 质子供体: 2
• Log P: -1.71
• LOG S: -1.58
• 极化表面积: 118.18 Å^2
• 可自由旋转的化学键: 6