4-{[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 213572
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)NCC1CC[C@@H](C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCC(CC1)CNC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O5/c29-22(26-15-17-10-12-18(13-11-17)24(31)32)21(14-16-6-2-1-3-7-16)28-23(30)19-8-4-5-9-20(19)27-25(28)33/h1-9,17-18,21H,10-15H2,(H,26,29)(H,27,33)(H,31,32)/t17?,18-,21-/m0/s1
• InChIKey: KCHRTDQGIZBUNV-VLQCZPCNSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-{[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164269482
• PubChem CID: 16405116

理论计算性质

• Acid pKa: 4.2777357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8320472
• LogD (pH = 7.4): 1.0983243
• Log P: 4.077459
• 摩尔折射率: 122.5741 cm^3
• 极化性: 46.350636 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 7
• 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