3-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 773817
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C21H25N5O/c27-21(17-9-16-3-1-2-4-19(16)24-10-17)26-13-15-5-6-18(26)14-25(12-15)20-11-22-7-8-23-20/h7-11,15,18H,1-6,12-14H2/t15-,18+/m0/s1
• InChIKey: GQYGZIPVGFKHPA-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5,6,7,8-tetrahydroquinoline
• 别名: 3-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8044492
• LogD (pH = 7.4): 1.8466078
• Log P: 1.8471746
• 摩尔折射率: 104.201 cm^3
• 极化性: 39.125507 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: 1.53
• LOG S: -3.16
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2