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

• ChemBase编号: 316914
• 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)Cc1ccc(c2occc2)cc1)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccco1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H33N3O4/c1-36-18-16-32-29(35)33(26-19-24-5-2-3-6-25(24)20-26)28(34)30(32)12-14-31(15-13-30)21-22-8-10-23(11-9-22)27-7-4-17-37-27/h2-11,17,26H,12-16,18-21H2,1H3
• InChIKey: VYXPAPSMORFVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{[4-(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-{[4-(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-[4-(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): 0.6809882
• LogD (pH = 7.4): 2.366126
• Log P: 3.7498446
• 摩尔折射率: 141.861 cm^3
• 极化性: 55.96542 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: 4.27
• LOG S: -5.72
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6