3-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 793474
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H19N3O4/c1-11-4-2-3-5-12(11)16(23)6-7-18(10-16)14(21)9-19-13(20)8-17-15(19)22/h2-5,23H,6-10H2,1H3,(H,17,22)
• InChIKey: JJDWFPCGLRZGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[3-hydroxy-3-(2-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.899041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68838865
• LogD (pH = 7.4): -0.6884021
• Log P: -0.6883885
• 摩尔折射率: 82.0453 cm^3
• 极化性: 31.52475 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.42
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3