4-{3-[(3-cyclohexylpyrrolidin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine

• ChemBase编号: 451311
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(CC1)C1CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(C1)C1CCCCC1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C24H34N4O2/c1-18-6-5-10-28-21(17-26-11-9-20(16-26)19-7-3-2-4-8-19)22(25-23(18)28)24(29)27-12-14-30-15-13-27/h5-6,10,19-20H,2-4,7-9,11-17H2,1H3
• InChIKey: SPNPRRBGAOQNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3-cyclohexylpyrrolidin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{3-[(3-cyclohexylpyrrolidin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 3-[(3-cyclohexyl-1-pyrrolidinyl)methyl]-8-methyl-2-(4-morpholinylcarbonyl)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): -0.10391148
• LogD (pH = 7.4): 1.5784385
• Log P: 2.9720492
• 摩尔折射率: 120.1351 cm^3
• 极化性: 45.543785 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.75
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4