N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 400919
• 分子式: C16H24N8O3
• 平均质量: 376.41356
• 单一同位素质量: 376.19713667
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCc1nc(on1)C1CC1
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H24N8O3/c1-10-6-23(7-11(2)26-10)8-14-19-21-22-24(14)9-15(25)17-5-13-18-16(27-20-13)12-3-4-12/h10-12H,3-9H2,1-2H3,(H,17,25)/t10-,11+
• InChIKey: CNBKQEAFNVDXGN-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.160657
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.20896006
• LogD (pH = 7.4): -0.14958647
• Log P: -0.1487675
• 摩尔折射率: 108.6992 cm^3
• 极化性: 36.097946 Å^3
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.46
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 7