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

• ChemBase编号: 829741
• 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(CC2)Cc1cc(c2occc2)ccc1)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccco1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H33N3O4/c1-36-17-15-32-29(35)33(26-19-23-7-2-3-8-24(23)20-26)28(34)30(32)11-13-31(14-12-30)21-22-6-4-9-25(18-22)27-10-5-16-37-27/h2-10,16,18,26H,11-15,17,19-21H2,1H3
• InChIKey: KOULCDKKHAHZDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.4360077
• Log P: 3.7498446
• 摩尔折射率: 141.861 cm^3
• 极化性: 55.965683 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72884274

Provided by Chembridge

• Log P: 4.27
• LOG S: -5.73
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0