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

• ChemBase编号: 327790
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C27H37N3O3/c1-26(2)21-9-8-19(23(26)15-21)17-30-12-10-20(11-13-30)27(24(31)29(3)25(32)28-27)16-18-6-5-7-22(14-18)33-4/h5-8,14,20-21,23H,9-13,15-17H2,1-4H3,(H,28,32)/t21-,23-,27?/m0/s1
• InChIKey: JRFOBDCSQYTFGC-CEQAEHIHSA-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-methoxyphenyl)methyl]-3-methylimidazolidine-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-methoxyphenyl)methyl]-3-methylimidazolidine-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-methoxybenzyl)-3-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.412926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12996173
• LogD (pH = 7.4): 1.5793749
• Log P: 3.443707
• 摩尔折射率: 129.9884 cm^3
• 极化性: 50.46306 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5