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

• ChemBase编号: 215730
• 分子式: C31H30N4O6
• 平均质量: 554.5931
• 单一同位素质量: 554.2165347
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H30N4O6/c36-27(32-24(18-20-10-3-1-4-11-20)29(38)34-17-9-16-25(34)30(39)40)26(19-21-12-5-2-6-13-21)35-28(37)22-14-7-8-15-23(22)33-31(35)41/h1-8,10-15,24-26H,9,16-19H2,(H,32,36)(H,33,41)(H,39,40)/t24-,25-,26-/m0/s1
• InChIKey: VTLZKMQTFIMTTR-GSDHBNRESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271640
• PubChem CID: 16406289

理论计算性质

• Acid pKa: 3.7884805
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4663286
• LogD (pH = 7.4): 0.9119661
• Log P: 4.1796517
• 摩尔折射率: 150.7732 cm^3
• 极化性: 57.155403 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