[(3R,4R)-1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 676550
• 分子式: C18H24ClFN4O3
• 平均质量: 398.8595632
• 单一同位素质量: 398.15209655
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nc2n(c1F)cc(cc2)Cl)C
• InChI: InChI=1S/C18H24ClFN4O3/c1-22(5-6-27-2)7-12-8-23(9-13(12)11-25)18(26)16-17(20)24-10-14(19)3-4-15(24)21-16/h3-4,10,12-13,25H,5-9,11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: CZTAPCYWBXUDER-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(6-chloro-3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.26
• 极化表面积: 70.31 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0821207
• LogD (pH = 7.4): -1.4605305
• Log P: 0.0861733
• 摩尔折射率: 102.3262 cm^3
• 极化性: 38.33235 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7