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

• ChemBase编号: 484310
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C23H37N3O2/c1-15(2)7-10-23(20(27)24-21(28)25-23)17-8-11-26(12-9-17)14-16-5-6-18-13-19(16)22(18,3)4/h5,15,17-19H,6-14H2,1-4H3,(H2,24,25,27,28)/t18-,19-,23?/m0/s1
• InChIKey: WCERACANFPAAOR-GVLQVIKUSA-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-(3-methylbutyl)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-(3-methylbutyl)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-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.235873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11048037
• LogD (pH = 7.4): 1.5664619
• Log P: 3.1334138
• 摩尔折射率: 112.2841 cm^3
• 极化性: 43.87656 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.38
• LOG S: -4.49
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5