1-{2-[(naphthalen-1-yl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 648030
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCC(=O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)CCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C18H18N2O4/c21-16(8-9-20-11-13(18(23)24)10-17(20)22)19-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13H,8-11H2,(H,19,21)(H,23,24)
• InChIKey: QCMKMZRTVKCCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(naphthalen-1-yl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(naphthalen-1-yl)carbamoyl]ethyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[3-(1-naphthylamino)-3-oxopropyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0018377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34622467
• LogD (pH = 7.4): -1.9965223
• Log P: 1.1614934
• 摩尔折射率: 88.752 cm^3
• 极化性: 34.751984 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.66
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5