5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]isoquinoline

• ChemBase编号: 733016
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C21H21N5O/c27-21(19-3-1-2-16-10-22-7-6-18(16)19)26-13-15-4-5-17(26)14-25(12-15)20-11-23-8-9-24-20/h1-3,6-11,15,17H,4-5,12-14H2/t15-,17+/m0/s1
• InChIKey: PRRAFZIIYHWVLT-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4953012
• LogD (pH = 7.4): 1.510286
• Log P: 1.5104812
• 摩尔折射率: 103.5928 cm^3
• 极化性: 40.14936 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.46
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2