(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 573410
• 分子式: C25H30N4
• 平均质量: 386.5325
• 单一同位素质量: 386.24704698
• SMILES: c12nc(cn1ccc(c2)C)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4/c1-18-8-9-27-15-22(26-25(27)10-18)16-28-13-19-6-7-23(28)17-29(14-19)24-11-20-4-2-3-5-21(20)12-24/h2-5,8-10,15,19,23-24H,6-7,11-14,16-17H2,1H3/t19-,23-/m1/s1
• InChIKey: VZXANCMRRFUMHW-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0229354
• LogD (pH = 7.4): 1.2526418
• Log P: 3.825835
• 摩尔折射率: 119.217 cm^3
• 极化性: 45.648716 Å^3
• 极化表面积: 23.78 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: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.38
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 3