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

• ChemBase编号: 212885
• 分子式: C24H23N5O6
• 平均质量: 477.46932
• 单一同位素质量: 477.16483348
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H23N5O6/c1-13(21(32)26-12-20(30)31)27-22(33)19(10-14-11-25-17-8-4-2-6-15(14)17)29-23(34)16-7-3-5-9-18(16)28-24(29)35/h2-9,11,13,19,25H,10,12H2,1H3,(H,26,32)(H,27,33)(H,28,35)(H,30,31)/t13-,19-/m0/s1
• InChIKey: BUWYQOJXFJIGEQ-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]propanamido]acetic acid
• IUPAC传统名: [(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]propanamido]acetic acid

登记号

• PubChem SID: 164268795
• PubChem CID: 16404725

理论计算性质

• Acid pKa: 3.6337676
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.0821156
• LogD (pH = 7.4): -1.550348
• Log P: 1.7806573
• 摩尔折射率: 125.0577 cm^3
• 极化性: 47.9885 Å^3
• 极化表面积: 160.7 Å^2
• 可自由旋转的化学键: 8
• 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