3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 332789
• 分子式: C26H37N3O5
• 平均质量: 471.58908
• 单一同位素质量: 471.2733213
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2C(C2(C)C)(C)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C26H37N3O5/c1-24(2)20(25(24,3)4)21(30)28-13-11-17(12-14-28)26(5)22(31)29(23(32)27-26)15-16-9-8-10-18(33-6)19(16)34-7/h8-10,17,20H,11-15H2,1-7H3,(H,27,32)
• InChIKey: XGPIXZYROOQMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-methyl-5-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.510956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4955356
• LogD (pH = 7.4): 2.4955049
• Log P: 2.4955382
• 摩尔折射率: 127.9273 cm^3
• 极化性: 49.979683 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.27
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4