3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 322343
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C28H39N3O4/c1-19(2)21-11-9-20(10-12-21)17-30-15-13-23(14-16-30)28(3)26(32)31(27(33)29-28)18-22-7-6-8-24(34-4)25(22)35-5/h6-9,21,23H,1,10-18H2,2-5H3,(H,29,33)/t21-,28?/m1/s1
• InChIKey: CEWILWCLPLIZHQ-IHKRANBOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.512329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5767893
• LogD (pH = 7.4): 2.175081
• Log P: 3.7723339
• 摩尔折射率: 138.2032 cm^3
• 极化性: 53.467995 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.97
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6