(2R,3R)-3-amino-1'-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 399502
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1cn3c(n1)cccc3C)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-14-5-4-8-18-24-17(13-26(14)18)21(28)25-11-9-22(10-12-25)16-7-3-2-6-15(16)19(23)20(22)27/h2-8,13,19-20,27H,9-12,23H2,1H3/t19-,20+/m1/s1
• InChIKey: FMNLZDLNYKAQFA-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9293207
• LogD (pH = 7.4): -0.6927246
• Log P: 1.0071963
• 摩尔折射率: 108.4661 cm^3
• 极化性: 41.057537 Å^3
• 极化表面积: 83.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 83.86 Å^2
• 可自由旋转的化学键: 1