N-[(3S,4R)-1-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 508243
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n12c(nc(cc1=O)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC)c(ccc2)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cc(=O)n2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H26N4O3S/c1-4-6-14-10-21(12-16(14)20-26(3,24)25)11-15-9-17(23)22-8-5-7-13(2)18(22)19-15/h5,7-9,14,16,20H,4,6,10-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: GWPFYZYQWLKQJE-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.58429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90613234
• LogD (pH = 7.4): 0.47623336
• Log P: 0.6310904
• 摩尔折射率: 103.5554 cm^3
• 极化性: 39.766434 Å^3
• 极化表面积: 82.08 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.66
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5