N-[(3S,4R)-4-(propan-2-yl)-1-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 744327
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)COc1cc(n2nnnc2)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H24N6O3/c1-12(2)16-8-23(9-17(16)20-13(3)25)18(26)10-27-15-6-4-5-14(7-15)24-11-19-21-22-24/h4-7,11-12,16-17H,8-10H2,1-3H3,(H,20,25)/t16-,17+/m0/s1
• InChIKey: MVJWYQBHGJUQCW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{2-[3-(1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-isopropyl-1-{[3-(1H-tetrazol-1-yl)phenoxy]acetyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.462156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15236756
• LogD (pH = 7.4): 0.1523677
• Log P: 0.1523677
• 摩尔折射率: 100.6825 cm^3
• 极化性: 38.322155 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.35
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6