N-[(3S,4R)-1-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 356176
• 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]([C@@H](C1)C(C)C)NS(=O)(=O)C)cc(cc2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(cc2=O)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)15-10-21(11-16(15)20-26(4,24)25)9-14-8-18(23)22-6-5-13(3)7-17(22)19-14/h5-8,12,15-16,20H,9-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: WZLKNEMWTWMRNS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-({8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.453355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3702348
• LogD (pH = 7.4): 0.11168604
• Log P: 0.32135162
• 摩尔折射率: 103.4279 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.5
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4