2-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinolin-4-ol

• ChemBase编号: 315918
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3nc4c(c(c3)O)cccc4)C[C@H](C1)CC2
• Canonical SMILES: Oc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)c2cnccn2)nc2c1cccc2
• InChI: InChI=1S/C21H23N5O/c27-20-9-16(24-19-4-2-1-3-18(19)20)13-25-11-15-5-6-17(25)14-26(12-15)21-10-22-7-8-23-21/h1-4,7-10,15,17H,5-6,11-14H2,(H,24,27)/t15-,17-/m1/s1
• InChIKey: WNNFLODQCZWQHH-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinolin-4-ol
• 别名: 2-{[(1R*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.0378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60667163
• LogD (pH = 7.4): 2.0920887
• Log P: 2.3176425
• 摩尔折射率: 104.3504 cm^3
• 极化性: 41.29941 Å^3
• 极化表面积: 65.38 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: 2.73
• LOG S: -3.16
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3