(2S)-1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 213211
• 分子式: C29H31N5O6
• 平均质量: 545.58634
• 单一同位素质量: 545.22743374
• 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)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C29H31N5O6/c1-16(2)24(27(37)33-13-7-12-22(33)28(38)39)32-25(35)23(14-17-15-30-20-10-5-3-8-18(17)20)34-26(36)19-9-4-6-11-21(19)31-29(34)40/h3-6,8-11,15-16,22-24,30H,7,12-14H2,1-2H3,(H,31,40)(H,32,35)(H,38,39)/t22-,23-,24-/m0/s1
• InChIKey: FNLDIMYFBKJNTD-HJOGWXRNSA-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-(1H-indol-3-yl)propanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164269121
• PubChem CID: 16404922

理论计算性质

• Acid pKa: 3.8122985
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.8192637
• LogD (pH = 7.4): 0.25284144
• Log P: 3.5095823
• 摩尔折射率: 146.2363 cm^3
• 极化性: 56.441227 Å^3
• 极化表面积: 151.91 Å^2
• 可自由旋转的化学键: 8
• 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