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

• ChemBase编号: 211521
• 分子式: C26H28N4O6
• 平均质量: 492.52372
• 单一同位素质量: 492.20088464
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C)Cc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H28N4O6/c1-16(23(32)29-13-11-18(12-14-29)25(34)35)27-22(31)21(15-17-7-3-2-4-8-17)30-24(33)19-9-5-6-10-20(19)28-26(30)36/h2-10,16,18,21H,11-15H2,1H3,(H,27,31)(H,28,36)(H,34,35)/t16-,21-/m0/s1
• InChIKey: QSDALNKTMACYSH-KKSFZXQISA-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]propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]propanoyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164267431
• PubChem CID: 16403913

理论计算性质

• Acid pKa: 4.159127
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1432568
• LogD (pH = 7.4): -0.560197
• Log P: 2.5006988
• 摩尔折射率: 131.1652 cm^3
• 极化性: 49.44826 Å^3
• 极化表面积: 136.12 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