N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 722000
• 分子式: C16H24N8O3
• 平均质量: 376.41356
• 单一同位素质量: 376.19713667
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCCn2nnnc2)C(=O)NCC)ncoc1C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCCn1cnnn1)NC(=O)c1ncoc1C
• InChI: InChI=1S/C16H24N8O3/c1-3-17-15(25)13-7-12(20-16(26)14-11(2)27-10-18-14)8-23(13)5-4-6-24-9-19-21-22-24/h9-10,12-13H,3-8H2,1-2H3,(H,17,25)(H,20,26)/t12-,13-/m0/s1
• InChIKey: NMGZOFIKIVHXOC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: (4S)-N-ethyl-4-{[(5-methyl-1,3-oxazol-4-yl)carbonyl]amino}-1-[3-(1H-tetrazol-1-yl)propyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.165427
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0679371
• LogD (pH = 7.4): -1.8500535
• Log P: -1.7536609
• 摩尔折射率: 109.8343 cm^3
• 极化性: 36.09149 Å^3
• 极化表面积: 131.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.96
• LOG S: -1.58
• 极化表面积: 131.07 Å^2
• 可自由旋转的化学键: 8