(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 320879
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)9-10-24-11-17-3-6-20(24)13-25(12-17)21(27)18-4-7-19(8-5-18)26-14-22-23-15-26/h4-5,7-9,14-15,17,20H,3,6,10-13H2,1-2H3/t17-,20-/m1/s1
• InChIKey: QIJZTXTWOSSUBU-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9280607
• LogD (pH = 7.4): 0.8384188
• Log P: 1.8524029
• 摩尔折射率: 120.0841 cm^3
• 极化性: 41.294308 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4