3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(5-ethylfuran-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 333380
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CC)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)CC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O3/c1-3-21-9-10-22(31-21)17-26-13-11-25(12-14-26)23(29)28(24(30)27(25)4-2)20-15-18-7-5-6-8-19(18)16-20/h5-10,20H,3-4,11-17H2,1-2H3
• InChIKey: OQEFQDKZXBJQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(5-ethylfuran-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(5-ethylfuran-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(5-ethyl-2-furyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47170016
• LogD (pH = 7.4): 2.2404723
• Log P: 3.2284863
• 摩尔折射率: 120.1036 cm^3
• 极化性: 46.08619 Å^3
• 极化表面积: 57.0 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: 0
• Log P: 3.45
• LOG S: -5.29
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3