3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 341290
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C/C=C/c1occc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C25H29N3O3/c1-25(20-10-13-27(14-11-20)12-4-8-22-9-5-15-31-22)23(29)28(24(30)26-25)21-16-18-6-2-3-7-19(18)17-21/h2-9,15,20-21H,10-14,16-17H2,1H3,(H,26,30)/b8-4+
• InChIKey: WONXKUMPJPMOMO-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.463385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1110504
• LogD (pH = 7.4): 2.847479
• Log P: 3.41301
• 摩尔折射率: 120.34 cm^3
• 极化性: 45.999226 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.0
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5