(2S)-1-[4-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)butanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 222076
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C17H20N4O4/c18-15(23)13-7-3-9-20(13)14(22)8-4-10-21-16(24)11-5-1-2-6-12(11)19-17(21)25/h1-2,5-6,13H,3-4,7-10H2,(H2,18,23)(H,19,25)/t13-/m0/s1
• InChIKey: SXTWTBXKASRYIT-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[4-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)butanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)butanoyl]pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164277986
• PubChem CID: 39377628

理论计算性质

• Acid pKa: 11.429114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55348414
• LogD (pH = 7.4): 0.5534463
• Log P: 0.55348486
• 摩尔折射率: 91.0205 cm^3
• 极化性: 33.82937 Å^3
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds