(2R,6S)-4-(6-chloro-3-{[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)-2,6-dimethylmorpholine

• ChemBase编号: 696581
• 分子式: C21H29ClN4O2
• 平均质量: 404.93356
• 单一同位素质量: 404.19790387
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@H](CC[C@H]1C)C)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(c1CN1[C@H](C)CC[C@@H]1C)cc(cc2)Cl
• InChI: InChI=1S/C21H29ClN4O2/c1-13-5-6-14(2)25(13)12-18-20(23-19-8-7-17(22)11-26(18)19)21(27)24-9-15(3)28-16(4)10-24/h7-8,11,13-16H,5-6,9-10,12H2,1-4H3/t13-,14+,15-,16+
• InChIKey: MOCLCKDIZWGCCZ-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(6-chloro-3-{[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(6-chloro-3-{[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)-2,6-dimethylmorpholine
• 别名: 6-chloro-2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-3-{[(2R*,5S*)-2,5-dimethylpyrrolidin-1-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6219781
• LogD (pH = 7.4): 2.3148224
• Log P: 2.7624319
• 摩尔折射率: 111.9519 cm^3
• 极化性: 42.718147 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.88
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3