3-(2,3-dihydro-1H-inden-2-yl)-8-{[2-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 844751
• 分子式: C30H33N3O4
• 平均质量: 499.60072
• 单一同位素质量: 499.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c3occc3)cccc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1c1ccco1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H33N3O4/c1-36-18-16-32-29(35)33(25-19-22-7-2-3-8-23(22)20-25)28(34)30(32)12-14-31(15-13-30)21-24-9-4-5-10-26(24)27-11-6-17-37-27/h2-11,17,25H,12-16,18-21H2,1H3
• InChIKey: OGWLLGWPSIIHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{[2-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{[2-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[2-(2-furyl)benzyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60159487
• LogD (pH = 7.4): 2.2382843
• Log P: 3.7498446
• 摩尔折射率: 141.861 cm^3
• 极化性: 55.966595 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.54
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6