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

• ChemBase编号: 211633
• 分子式: C27H29N5O7
• 平均质量: 535.54846
• 单一同位素质量: 535.20669829
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)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/C27H29N5O7/c28-22(33)15-20(25(36)31-12-10-17(11-13-31)26(37)38)29-23(34)21(14-16-6-2-1-3-7-16)32-24(35)18-8-4-5-9-19(18)30-27(32)39/h1-9,17,20-21H,10-15H2,(H2,28,33)(H,29,34)(H,30,39)(H,37,38)/t20-,21-/m0/s1
• InChIKey: GEABBLGYQRUFES-SFTDATJTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267543
• PubChem CID: 16403982

理论计算性质

• Acid pKa: 3.927376
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.52737635
• LogD (pH = 7.4): -2.147342
• Log P: 1.0519443
• 摩尔折射率: 139.0228 cm^3
• 极化性: 52.557762 Å^3
• 极化表面积: 179.21 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds