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

• ChemBase编号: 442110
• 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)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H22N6O/c27-20(15-5-7-18-19(9-15)23-24-22-18)26-11-14-4-6-17(26)13-25(10-14)12-16-3-1-2-8-21-16/h1-3,5,7-9,14,17H,4,6,10-13H2,(H,22,23,24)/t14-,17+/m0/s1
• InChIKey: OJGXDBBJHOOQSB-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.22725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16518323
• LogD (pH = 7.4): 1.4174391
• Log P: 1.3657559
• 摩尔折射率: 102.7349 cm^3
• 极化性: 40.098732 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