(3S)-2-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 697844
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)O
• Canonical SMILES: O=C1CNC(=O)N1CC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)O)cccc3
• InChI: InChI=1S/C17H16N4O5/c22-14-6-18-17(26)21(14)8-15(23)20-7-12-10(5-13(20)16(24)25)9-3-1-2-4-11(9)19-12/h1-4,13,19H,5-8H2,(H,18,26)(H,24,25)/t13-/m0/s1
• InChIKey: WIPLTGDHOYQYHK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: (3S)-2-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• 别名: (3S)-2-[(2,5-dioxo-1-imidazolidinyl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7071104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4270246
• LogD (pH = 7.4): -3.937693
• Log P: -0.63508725
• 摩尔折射率: 88.3591 cm^3
• 极化性: 34.862312 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.15
• LOG S: -2.98
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 3