(2S)-N-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 522503
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)Nc2cc(n3nnnc3)cc(c2C)C)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C18H22N8O2/c1-4-16-21-17(28-22-16)15-6-5-7-25(15)18(27)20-14-9-13(8-11(2)12(14)3)26-10-19-23-24-26/h8-10,15H,4-7H2,1-3H3,(H,20,27)/t15-/m0/s1
• InChIKey: CMDRMQCNXOGLTL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-[2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[2,3-dimethyl-5-(1H-tetrazol-1-yl)phenyl]-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.216632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8922937
• LogD (pH = 7.4): 2.8922932
• Log P: 2.8922937
• 摩尔折射率: 107.5017 cm^3
• 极化性: 38.370285 Å^3
• 极化表面积: 114.86 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: 7
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.66
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 4