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

• ChemBase编号: 499721
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)c2cnc(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(nc1)n1cnnc1)C
• InChI: InChI=1S/C20H26N6O/c1-15(2)7-8-24-10-16-3-5-18(24)12-25(11-16)20(27)17-4-6-19(21-9-17)26-13-22-23-14-26/h4,6-7,9,13-14,16,18H,3,5,8,10-12H2,1-2H3/t16-,18-/m1/s1
• InChIKey: VMJWDEKTBRUUMN-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.458178
• LogD (pH = 7.4): 0.31533918
• Log P: 1.229188
• 摩尔折射率: 118.2407 cm^3
• 极化性: 39.7301 Å^3
• 极化表面积: 67.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.65
• 极化表面积: 67.15 Å^2