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

• ChemBase编号: 843680
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=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)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C17H22N4O4S/c1-11(2)13-9-20(10-14(13)19-26(3,24)25)16(22)12-8-18-15-6-4-5-7-21(15)17(12)23/h4-8,11,13-14,19H,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: RSPSWJOAZAUYCI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.399696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5582716
• LogD (pH = 7.4): -0.55865115
• Log P: -0.55826634
• 摩尔折射率: 97.7462 cm^3
• 极化性: 37.66773 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.94
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 3