1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-phenylpropanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 215362
• 分子式: C32H32N4O6
• 平均质量: 568.61968
• 单一同位素质量: 568.23218476
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C32H32N4O6/c37-28(33-26(19-21-9-3-1-4-10-21)30(39)35-17-15-23(16-18-35)31(40)41)27(20-22-11-5-2-6-12-22)36-29(38)24-13-7-8-14-25(24)34-32(36)42/h1-14,23,26-27H,15-20H2,(H,33,37)(H,34,42)(H,40,41)/t26-,27-/m0/s1
• InChIKey: JXTXVUSKLMQUOX-SVBPBHIXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271272
• PubChem CID: 16405963

理论计算性质

• Acid pKa: 4.051633
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6970472
• LogD (pH = 7.4): 1.0282651
• Log P: 4.157025
• 摩尔折射率: 155.7842 cm^3
• 极化性: 58.991158 Å^3
• 极化表面积: 136.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds