3-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 442633
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C20H21N3O4/c24-17-11-22(19(26)12-23-18(25)10-21-20(23)27)8-7-16(17)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,16-17,24H,7-8,10-12H2,(H,21,27)/t16-,17+/m0/s1
• InChIKey: SHXHZTMYZHUKHP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.943874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15556435
• LogD (pH = 7.4): 0.15555224
• Log P: 0.1555645
• 摩尔折射率: 98.1633 cm^3
• 极化性: 39.034374 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: -0.46
• LOG S: -2.8
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3