(2R,6S)-4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 500534
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(n(c2c(n1)cc(C(=O)N1C[C@@H](O[C@@H](C1)C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-12-10-25(11-13(2)27-12)20(26)14-8-17-19(22-9-14)24(3)18(23-17)15-6-4-5-7-16(15)21/h4-9,12-13H,10-11H2,1-3H3/t12-,13+
• InChIKey: DJTUGIQHGBAHGR-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,6-dimethylmorpholine
• 别名: 2-(2-chlorophenyl)-6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-3-methyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1743689
• LogD (pH = 7.4): 3.1744258
• Log P: 3.1744266
• 摩尔折射率: 114.3512 cm^3
• 极化性: 40.84831 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.01
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2