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

• ChemBase编号: 387552
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H22N6O/c27-20(16-4-6-18-19(8-16)23-24-22-18)26-12-15-3-5-17(26)13-25(11-15)10-14-2-1-7-21-9-14/h1-2,4,6-9,15,17H,3,5,10-13H2,(H,22,23,24)/t15-,17+/m0/s1
• InChIKey: WIDSVCDWMHWOKK-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.320541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64790064
• LogD (pH = 7.4): 0.99395466
• Log P: 1.1477622
• 摩尔折射率: 103.2571 cm^3
• 极化性: 40.097885 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.14
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3