1-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 602942
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: O=C(NC1(CCCc2c1cccc2)C(=O)O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H17N3O5/c20-12(9-19-13(21)8-17-15(19)24)18-16(14(22)23)7-3-5-10-4-1-2-6-11(10)16/h1-2,4,6H,3,5,7-9H2,(H,17,24)(H,18,20)(H,22,23)
• InChIKey: JSOZSMUHYFNTCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-{[(2,5-dioxo-1-imidazolidinyl)acetyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5544446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8517064
• LogD (pH = 7.4): -3.2708447
• Log P: 0.08756884
• 摩尔折射率: 81.6651 cm^3
• 极化性: 31.486603 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.14
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4