(1S,5R)-1,3,3-trimethyl-6-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 361210
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1C[C@@]3(C[C@H]1CC(C3)(C)C)C)cccc2C)N1CCCCC1
• InChI: InChI=1S/C25H36N4O/c1-18-9-8-12-29-20(15-28-17-25(4)14-19(28)13-24(2,3)16-25)21(26-22(18)29)23(30)27-10-6-5-7-11-27/h8-9,12,19H,5-7,10-11,13-17H2,1-4H3/t19-,25-/m1/s1
• InChIKey: UGVHMDKQDMEENY-KBMIEXCESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: 8-methyl-2-(1-piperidinylcarbonyl)-3-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}imidazo[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): 0.72773504
• LogD (pH = 7.4): 2.3625576
• Log P: 3.8797865
• 摩尔折射率: 122.6146 cm^3
• 极化性: 46.69603 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: 4.61
• LOG S: -5.23
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3