(1S,5R)-3-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 734167
• 分子式: C17H24ClN5O2
• 平均质量: 365.85776
• 单一同位素质量: 365.16185271
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3nc(n[nH]3)Cl)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1[nH]nc(n1)Cl)C
• InChI: InChI=1S/C17H24ClN5O2/c1-11(2)7-8-23-13-4-3-12(16(23)25)9-22(10-13)15(24)6-5-14-19-17(18)21-20-14/h7,12-13H,3-6,8-10H2,1-2H3,(H,19,20,21)/t12-,13+/m0/s1
• InChIKey: KDPJHVATDOIRIF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2061486
• LogD (pH = 7.4): 1.1641628
• Log P: 1.2067133
• 摩尔折射率: 98.0306 cm^3
• 极化性: 36.678295 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.58
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5