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

• ChemBase编号: 541850
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(n2c(nc1C)cccc2)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Cc1nc2n(c1CN1C[C@H]3CC[C@@H]1CN(C3)Cc1ccncc1)cccc2
• InChI: InChI=1S/C22H27N5/c1-17-21(27-11-3-2-4-22(27)24-17)16-26-14-19-5-6-20(26)15-25(13-19)12-18-7-9-23-10-8-18/h2-4,7-11,19-20H,5-6,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: ZCAQWQHPRZLWKQ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8208798
• LogD (pH = 7.4): 0.7110374
• Log P: 1.6763239
• 摩尔折射率: 109.2753 cm^3
• 极化性: 41.92996 Å^3
• 极化表面积: 36.67 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: 1.67
• LOG S: -0.95
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4