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

• ChemBase编号: 539717
• 分子式: C23H25ClN4
• 平均质量: 392.9244
• 单一同位素质量: 392.1767745
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1nc2c(Cl)cccc2cc1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H25ClN4/c24-22-5-1-4-19-7-8-20(26-23(19)22)15-28-14-18-6-9-21(28)16-27(13-18)12-17-3-2-10-25-11-17/h1-5,7-8,10-11,18,21H,6,9,12-16H2/t18-,21+/m0/s1
• InChIKey: NCXWKHXUVYHXHJ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• 别名: 8-chloro-2-{[(1S*,5R*)-3-(pyridin-3-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): 0.9040469
• LogD (pH = 7.4): 2.79943
• Log P: 3.6818202
• 摩尔折射率: 113.1318 cm^3
• 极化性: 45.72884 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: 2.19
• LOG S: -1.63
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4