2-(5-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 650823
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(nc(n1)CC(=O)N)CCN1[C@@H]2C[C@H](C1)CC2)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCN1C[C@H]2C[C@@H]1CC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N5O3/c20-17(25)9-18-21-19(5-6-23-10-12-1-2-13(23)7-12)24(22-18)14-3-4-15-16(8-14)27-11-26-15/h3-4,8,12-13H,1-2,5-7,9-11H2,(H2,20,25)/t12-,13+/m1/s1
• InChIKey: GNNNEONPJYUYGS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(5-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[5-{2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]ethyl}-1-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.261139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5719359
• LogD (pH = 7.4): 0.12546714
• Log P: 1.6225276
• 摩尔折射率: 99.2727 cm^3
• 极化性: 38.6174 Å^3
• 极化表面积: 95.5 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: 1.65
• LOG S: -3.3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6