3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 340768
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ncccc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O2/c1-24(19-9-12-27(13-10-19)16-20-8-4-5-11-25-20)22(29)28(23(30)26-24)21-14-17-6-2-3-7-18(17)15-21/h2-8,11,19,21H,9-10,12-16H2,1H3,(H,26,30)
• InChIKey: CHNHKVJRWQOKCJ-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-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(2-pyridinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.492304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6844405
• LogD (pH = 7.4): 2.2909129
• Log P: 2.606647
• 摩尔折射率: 114.9514 cm^3
• 极化性: 44.71527 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.18
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4