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

• ChemBase编号: 211664
• 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)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([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/c1-3-18(2)24(27(36)32-15-13-20(14-16-32)28(37)38)31-25(34)23(17-19-9-5-4-6-10-19)33-26(35)21-11-7-8-12-22(21)30-29(33)39/h4-12,18,20,23-24H,3,13-17H2,1-2H3,(H,30,39)(H,31,34)(H,37,38)/t18?,23-,24-/m0/s1
• InChIKey: POVQJQHUPJJVAW-JUQRWGLSSA-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-methylpentanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanoyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164267574
• PubChem CID: 16404000

理论计算性质

• Acid pKa: 4.192239
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5067282
• LogD (pH = 7.4): 0.7939907
• Log P: 3.8327627
• 摩尔折射率: 144.7618 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