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

• ChemBase编号: 837420
• 分子式: C13H23N7O2
• 平均质量: 309.36742
• 单一同位素质量: 309.19132301
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)Cn1nnnc1C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cn1nnnc1C)N)CC
• InChI: InChI=1S/C13H23N7O2/c1-4-18(5-2)13(22)11-6-10(14)7-19(11)12(21)8-20-9(3)15-16-17-20/h10-11H,4-8,14H2,1-3H3/t10-,11+/m1/s1
• InChIKey: WXJOYWKWNSALCM-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.404865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.150354
• LogD (pH = 7.4): -3.9485373
• Log P: -2.2106476
• 摩尔折射率: 93.1346 cm^3
• 极化性: 30.723202 Å^3
• 极化表面积: 110.24 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: 1
• Log P: -1.86
• LOG S: -1.18
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 5