(3R)-1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 457858
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@@H](CC1)O)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H33N5O2/c29-19-9-11-25(16-19)17-20-22(24-21-8-4-5-10-28(20)21)23(30)27-14-12-26(13-15-27)18-6-2-1-3-7-18/h4-5,8,10,18-19,29H,1-3,6-7,9,11-17H2/t19-/m1/s1
• InChIKey: DDQJERQYFPMRBE-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-({2-[(4-cyclohexylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1270406
• LogD (pH = 7.4): 0.23766568
• Log P: 1.20928
• 摩尔折射率: 118.7796 cm^3
• 极化性: 45.23568 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 0.53
• LOG S: -2.65
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4