3-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 704867
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C20H25N3O4/c24-17-12-21-19(26)23(17)13-18(25)22-11-10-20(27,14-6-2-1-3-7-14)15-8-4-5-9-16(15)22/h1-3,6-7,15-16,27H,4-5,8-13H2,(H,21,26)/t15-,16-,20+/m0/s1
• InChIKey: RCVWQXPPTIRNKQ-TWOQFEAHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.10041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25741348
• LogD (pH = 7.4): 0.25740504
• Log P: 0.2574136
• 摩尔折射率: 98.0275 cm^3
• 极化性: 38.209324 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: 1.18
• LOG S: -2.92
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3