methyl (2S,4R)-1-methyl-4-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamido]pyrrolidine-2-carboxylate

• ChemBase编号: 687019
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=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)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C18H24N4O4/c1-20-10-13(8-15(20)17(24)26-3)19-16(23)11-22-14-7-5-4-6-12(14)9-21(2)18(22)25/h4-7,13,15H,8-11H2,1-3H3,(H,19,23)/t13-,15+/m1/s1
• InChIKey: KLDUEIXJROFXGV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)acetyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.906778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9409826
• LogD (pH = 7.4): -0.37754297
• Log P: -0.36254704
• 摩尔折射率: 95.0498 cm^3
• 极化性: 36.84732 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5