(1S,4S)-2-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 499911
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@@H]2C[C@@H](C1)CC2)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CN1C[C@@H]3C[C@@H]1CC3)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H29ClN4O/c23-17-7-9-20-24-21(22(28)25-10-4-2-1-3-5-11-25)19(27(20)14-17)15-26-13-16-6-8-18(26)12-16/h7,9,14,16,18H,1-6,8,10-13,15H2/t16-,18-/m0/s1
• InChIKey: OEHRQDFGWAWSIB-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-2-(1-azocanylcarbonyl)-6-chloroimidazo[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): 1.5153196
• LogD (pH = 7.4): 3.1279628
• Log P: 3.4499114
• 摩尔折射率: 113.5574 cm^3
• 极化性: 43.12459 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.39
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3