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

• ChemBase编号: 212397
• 分子式: C29H34N4O6
• 平均质量: 534.60346
• 单一同位素质量: 534.24783483
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C29H34N4O6/c1-18(2)16-23(27(36)32-14-12-20(13-15-32)28(37)38)30-25(34)24(17-19-8-4-3-5-9-19)33-26(35)21-10-6-7-11-22(21)31-29(33)39/h3-11,18,20,23-24H,12-17H2,1-2H3,(H,30,34)(H,31,39)(H,37,38)/t23-,24-/m0/s1
• InChIKey: LWAZYQRMPVPLEJ-ZEQRLZLVSA-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]-4-methylpentanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-methylpentanoyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164268307
• PubChem CID: 16404434

理论计算性质

• Acid pKa: 4.019438
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2639794
• LogD (pH = 7.4): 0.60694504
• Log P: 3.754809
• 摩尔折射率: 144.8388 cm^3
• 极化性: 54.946075 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