5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 704516
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H23N5O/c1-2-7-21-9-12-3-5-14(21)11-22(10-12)17(23)13-4-6-15-16(8-13)19-20-18-15/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H,18,19,20)/t12-,14-/m1/s1
• InChIKey: JNWWNRONEYNNSN-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.092219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1895808
• LogD (pH = 7.4): 0.42444772
• Log P: 0.88971806
• 摩尔折射率: 90.074 cm^3
• 极化性: 35.08801 Å^3
• 极化表面积: 65.12 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: 1.77
• LOG S: -3.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3