5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 390243
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H37N3O2/c1-6-24(21(28)27(14-16(2)3)22(29)25-24)18-9-11-26(12-10-18)15-17-7-8-19-13-20(17)23(19,4)5/h7,18-20H,2,6,8-15H2,1,3-5H3,(H,25,29)/t19-,20-,24?/m0/s1
• InChIKey: IGYNSSHPUUHTLO-ZRENRBBTSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.673864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1325403
• LogD (pH = 7.4): 1.58905
• Log P: 3.4421854
• 摩尔折射率: 116.8749 cm^3
• 极化性: 45.477913 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5