3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 376112
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(cc(c(c2)OC)OC)OC)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)OC
• InChI: InChI=1S/C28H35N3O5/c1-28(26(32)31(27(33)29-28)22-13-18-7-5-6-8-19(18)14-22)21-9-11-30(12-10-21)17-20-15-24(35-3)25(36-4)16-23(20)34-2/h5-8,15-16,21-22H,9-14,17H2,1-4H3,(H,29,33)
• InChIKey: XPJQWZXXTAZKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(2,4,5-trimethoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.2060995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0242532
• LogD (pH = 7.4): 2.7472339
• Log P: 3.2698338
• 摩尔折射率: 137.0201 cm^3
• 极化性: 53.17612 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.64
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4