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

• ChemBase编号: 628992
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n12c(nc(cc1=O)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-6-8-17(9-7-15)19-13-25(14-20(19)23-16(2)27)12-18-11-22(28)26-10-4-3-5-21(26)24-18/h3-11,19-20H,12-14H2,1-2H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: KMIXRMJYCBHKDB-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.648021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67303914
• LogD (pH = 7.4): 1.0293808
• Log P: 1.4985892
• 摩尔折射率: 111.5315 cm^3
• 极化性: 41.474953 Å^3
• 极化表面积: 65.01 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: 2.21
• LOG S: -3.83
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4