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

• ChemBase编号: 319069
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(C(=O)c2cc3nccnc3cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C22H23N5O/c28-22(18-4-6-20-21(10-18)25-9-8-24-20)27-14-17-3-5-19(27)15-26(13-17)12-16-2-1-7-23-11-16/h1-2,4,6-11,17,19H,3,5,12-15H2/t17-,19+/m0/s1
• InChIKey: HXZRTHVDUKPASY-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6827233
• LogD (pH = 7.4): 1.0292482
• Log P: 1.5210772
• 摩尔折射率: 106.6494 cm^3
• 极化性: 42.39448 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 0.26
• LOG S: -2.15
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3