(1r,4r)-4-[(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 59880
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)C[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H18N2O4/c19-14-12-3-1-2-4-13(12)17-16(22)18(14)9-10-5-7-11(8-6-10)15(20)21/h1-4,10-11H,5-9H2,(H,17,22)(H,20,21)/t10-,11-
• InChIKey: UBGPKXCDBYKGFU-XYPYZODXSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid
• 别名: trans-4-[(2,4-Dioxo-1,4-dihydroquinazolin-3(2H)-yl)methyl]cyclohexanecarboxylic acid

登记号

• MDL号: MFCD09880947
• PubChem SID: 162064643
• PubChem CID: 7061934

理论计算性质

• Acid pKa: 3.8555398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3090763
• LogD (pH = 7.4): -0.2783804
• Log P: 2.9576514
• 摩尔折射率: 80.6577 cm^3
• 极化性: 30.052132 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false