4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline

• ChemBase编号: 840152
• 分子式: C23H26N4
• 平均质量: 358.47934
• 单一同位素质量: 358.21574685
• SMILES: N1(Cc2c3c(ncc2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H26N4/c1-2-7-23-22(6-1)19(10-12-25-23)15-27-14-18-8-9-21(27)17-26(13-18)16-20-5-3-4-11-24-20/h1-7,10-12,18,21H,8-9,13-17H2/t18-,21+/m0/s1
• InChIKey: JCZVWIFPHMWXGE-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC传统名: 4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• 别名: 4-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29946318
• LogD (pH = 7.4): 2.296074
• Log P: 3.0777755
• 摩尔折射率: 108.327 cm^3
• 极化性: 43.905937 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -1.16
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4