methyl (2S,4R)-1-methyl-4-(4-oxo-3,4-dihydroquinazoline-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 467150
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H18N4O4/c1-20-8-9(7-12(20)16(23)24-2)17-15(22)13-18-11-6-4-3-5-10(11)14(21)19-13/h3-6,9,12H,7-8H2,1-2H3,(H,17,22)(H,18,19,21)/t9-,12+/m1/s1
• InChIKey: IINABEQSAAHHDK-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(4-oxo-3,4-dihydroquinazoline-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(4-oxo-3H-quinazoline-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(4-oxo-3,4-dihydroquinazolin-2-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 7.794809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53913754
• LogD (pH = 7.4): -0.18734503
• Log P: -0.13250287
• 摩尔折射率: 87.0884 cm^3
• 极化性: 32.56531 Å^3
• 极化表面积: 100.1 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: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.13
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4