(1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 826228
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)7-8-24-15-5-3-14(19(24)26)10-23(11-15)18(25)13-4-6-16-17(9-13)21-22-20-16/h4,6-7,9,14-15H,3,5,8,10-11H2,1-2H3,(H,20,21,22)/t14-,15+/m0/s1
• InChIKey: OBDQTBFBULHMCD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.206237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7173566
• LogD (pH = 7.4): 1.656802
• Log P: 1.7181904
• 摩尔折射率: 99.5928 cm^3
• 极化性: 38.21369 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3