N-[(3S,4R)-1-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 744182
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)14-10-21(11-15(14)20-26(4,24)25)18(23)9-16-13(3)19-17-7-5-6-8-22(16)17/h5-8,12,14-15,20H,9-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: KXFCGFHHCHDUIV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95542717
• LogD (pH = 7.4): -0.261083
• Log P: -0.23490669
• 摩尔折射率: 100.4558 cm^3
• 极化性: 39.289307 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.1
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4