(1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 718935
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C15H17N5O2/c21-14-10-2-1-3-11(16-14)8-20(7-10)15(22)9-4-5-12-13(6-9)18-19-17-12/h4-6,10-11H,1-3,7-8H2,(H,16,21)(H,17,18,19)/t10-,11+/m1/s1
• InChIKey: TYFJFEFAULKCQN-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 8.20624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5770033
• LogD (pH = 7.4): 0.5164489
• Log P: 0.57783693
• 摩尔折射率: 80.1789 cm^3
• 极化性: 31.104439 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.03
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 1