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

• ChemBase编号: 366103
• 分子式: C17H19ClN6O2
• 平均质量: 374.82476
• 单一同位素质量: 374.12580156
• SMILES: N1(C(=O)Nc2cc(c(n3ncnc3)cc2)Cl)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1ccc(c(c1)Cl)n1ncnc1
• InChI: InChI=1S/C17H19ClN6O2/c18-14-6-12(4-5-15(14)24-10-19-9-20-24)22-17(26)23-7-11-2-1-3-13(8-23)21-16(11)25/h4-6,9-11,13H,1-3,7-8H2,(H,21,25)(H,22,26)/t11-,13+/m1/s1
• InChIKey: LGQXHPHYWIMXND-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.309438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3065735
• LogD (pH = 7.4): 1.306667
• Log P: 1.3066686
• 摩尔折射率: 98.9807 cm^3
• 极化性: 37.130306 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.46
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 2