(1S,5R)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 335157
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)Nc2cc(c3nnc([nH]3)CC)ccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H24N6O2/c1-2-16-22-17(24-23-16)12-5-3-7-14(9-12)21-19(27)25-10-13-6-4-8-15(11-25)20-18(13)26/h3,5,7,9,13,15H,2,4,6,8,10-11H2,1H3,(H,20,26)(H,21,27)(H,22,23,24)/t13-,15+/m1/s1
• InChIKey: VJUXREUHMBUIFL-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.397682
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0716637
• LogD (pH = 7.4): 1.072376
• Log P: 1.0727743
• 摩尔折射率: 113.9803 cm^3
• 极化性: 38.808804 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.69
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3