methyl (2S,4S)-1-methyl-4-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 764701
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=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)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N4O4/c1-21-10-12(9-15(21)18(25)26-2)20-16(23)7-8-22-11-19-14-6-4-3-5-13(14)17(22)24/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,23)/t12-,15-/m0/s1
• InChIKey: ZVJSDVASWSHELP-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[3-(4-oxoquinazolin-3-yl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[3-(4-oxoquinazolin-3(4H)-yl)propanoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.071933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7216988
• LogD (pH = 7.4): -0.13332102
• Log P: -0.11717261
• 摩尔折射率: 96.4837 cm^3
• 极化性: 36.227005 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.24
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6