(2R,6S)-4-[6-chloro-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 609572
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCCC1)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(c1CN1CCCC1)cc(cc2)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-13-9-23(10-14(2)26-13)19(25)18-16(12-22-7-3-4-8-22)24-11-15(20)5-6-17(24)21-18/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3/t13-,14+
• InChIKey: WBYCEHWWAMEXAN-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[6-chloro-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[6-chloro-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-2,6-dimethylmorpholine
• 别名: 6-chloro-2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-3-(pyrrolidin-1-ylmethyl)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): 0.18638077
• LogD (pH = 7.4): 1.7000697
• Log P: 1.9292818
• 摩尔折射率: 103.1143 cm^3
• 极化性: 39.046196 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: 1.04
• LOG S: -2.84
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3