[(2S)-1-{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 677246
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@H](CO)CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4O2/c24-18-7-8-21-25-22(20(28(21)13-18)14-26-10-3-6-19(26)15-29)23(30)27-11-9-16-4-1-2-5-17(16)12-27/h1-2,4-5,7-8,13,19,29H,3,6,9-12,14-15H2/t19-/m0/s1
• InChIKey: UEWBJYCQPQJCOY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.111936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85791767
• LogD (pH = 7.4): 2.2773933
• Log P: 2.448659
• 摩尔折射率: 119.0869 cm^3
• 极化性: 44.858448 Å^3
• 极化表面积: 61.08 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: 1
• Log P: 3.04
• LOG S: -4.0
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4