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

• ChemBase编号: 215131
• 分子式: C23H21N5O6
• 平均质量: 463.44274
• 单一同位素质量: 463.14918342
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N5O6/c24-19(29)10-17(22(32)33)26-20(30)18(9-12-11-25-15-7-3-1-5-13(12)15)28-21(31)14-6-2-4-8-16(14)27-23(28)34/h1-8,11,17-18,25H,9-10H2,(H2,24,29)(H,26,30)(H,27,34)(H,32,33)/t17-,18+/m0/s1
• InChIKey: PWLQAWARDCIIRY-ZWKOTPCHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271041
• PubChem CID: 16405766

理论计算性质

• Acid pKa: 3.4045234
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.64606315
• LogD (pH = 7.4): -1.9646269
• Log P: 1.437186
• 摩尔折射率: 120.1118 cm^3
• 极化性: 46.156296 Å^3
• 极化表面积: 174.69 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