(4S,4aS,8aR)-1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 657302
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2cn3c(ncc3)cc2)[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C23H25N3O2/c27-22(17-10-11-21-24-13-15-25(21)16-17)26-14-12-23(28,18-6-2-1-3-7-18)19-8-4-5-9-20(19)26/h1-3,6-7,10-11,13,15-16,19-20,28H,4-5,8-9,12,14H2/t19-,20+,23+/m0/s1
• InChIKey: XBIDVAFVAIVRFT-MIZPHKNDSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aR)-1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aR)-1-{imidazo[1,2-a]pyridine-6-carbonyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aR*)-1-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-4-phenyldecahydroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 13.789196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7961398
• LogD (pH = 7.4): 2.3987362
• Log P: 2.423107
• 摩尔折射率: 109.1927 cm^3
• 极化性: 41.444527 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.07
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2