N-[(3S,4R)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 574686
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c12n(c(CC(=O)N3C[C@@H](NS(=O)(=O)C)[C@@H](C3)CCC)cn1)cccc2C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C18H26N4O3S/c1-4-6-14-11-21(12-16(14)20-26(3,24)25)17(23)9-15-10-19-18-13(2)7-5-8-22(15)18/h5,7-8,10,14,16,20H,4,6,9,11-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: GXNSIYFFLYAQCA-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.535746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4895826
• LogD (pH = 7.4): 0.25311628
• Log P: 0.30469412
• 摩尔折射率: 100.9579 cm^3
• 极化性: 39.287605 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.26
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5