(2R,6S)-4-(6-chloro-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)-2,6-dimethylmorpholine

• ChemBase编号: 578080
• 分子式: C22H25ClN4O2S
• 平均质量: 444.9775
• 单一同位素质量: 444.13867474
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1Cc2c(scc2)CC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CN1CCc3c(C1)ccs3)cc(cc2)Cl
• InChI: InChI=1S/C22H25ClN4O2S/c1-14-9-26(10-15(2)29-14)22(28)21-18(27-12-17(23)3-4-20(27)24-21)13-25-7-5-19-16(11-25)6-8-30-19/h3-4,6,8,12,14-15H,5,7,9-11,13H2,1-2H3/t14-,15+
• InChIKey: LULOOOSDHXAZDJ-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(6-chloro-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(6-chloro-3-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)-2,6-dimethylmorpholine
• 别名: 5-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2907262
• LogD (pH = 7.4): 3.16335
• Log P: 3.2007272
• 摩尔折射率: 120.4958 cm^3
• 极化性: 45.37989 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: 3.47
• LOG S: -4.49
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3