2-(6-chloro-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 532169
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1C[C@@H](O[C@@H](C1)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN4O2/c1-16-11-27(12-17(2)31-16)15-21-23(26-22-8-7-20(25)14-29(21)22)24(30)28-10-9-18-5-3-4-6-19(18)13-28/h3-8,14,16-17H,9-13,15H2,1-2H3/t16-,17+
• InChIKey: CCXDHPYOJIPQCH-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(6-chloro-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(6-chloro-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}imidazo[1,2-a]pyridin-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9366398
• LogD (pH = 7.4): 3.2810938
• Log P: 3.2878458
• 摩尔折射率: 123.4955 cm^3
• 极化性: 46.76889 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.4
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3