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

• ChemBase编号: 563095
• 分子式: C20H27ClN4O3
• 平均质量: 406.90638
• 单一同位素质量: 406.17716842
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@H](CO)CCC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H27ClN4O3/c1-13-8-24(9-14(2)28-13)20(27)19-17(11-23-7-3-4-16(23)12-26)25-10-15(21)5-6-18(25)22-19/h5-6,10,13-14,16,26H,3-4,7-9,11-12H2,1-2H3/t13-,14+,16-/m0/s1
• InChIKey: NTJUJASATSONCU-LZWOXQAQSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-2-yl]methanol
• 别名: {(2S)-1-[(6-chloro-2-{[(2R,6S)-2,6-dimethyl-4-morpholinyl]carbonyl}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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2918281
• LogD (pH = 7.4): 1.1276698
• Log P: 1.2989469
• 摩尔折射率: 109.0768 cm^3
• 极化性: 41.531124 Å^3
• 极化表面积: 70.31 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.13
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4