methyl (2S,4S)-1-methyl-4-{6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-amido}pyrrolidine-2-carboxylate

• ChemBase编号: 579645
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(=O)c(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)cnc2n1c(ccc2)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C17H20N4O4/c1-10-5-4-6-14-18-8-12(16(23)21(10)14)15(22)19-11-7-13(17(24)25-3)20(2)9-11/h4-6,8,11,13H,7,9H2,1-3H3,(H,19,22)/t11-,13-/m0/s1
• InChIKey: MQFLLTPMWARQKY-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-{6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-amido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-{6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-amido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.866792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0583036
• LogD (pH = 7.4): -0.46946797
• Log P: -0.45320442
• 摩尔折射率: 92.7261 cm^3
• 极化性: 34.627125 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.98
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4