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

• ChemBase编号: 360966
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(nc1)c1ccccc1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnc(s1)c1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30N4O2S/c1-2-31-27(34)32(23-16-21-10-6-7-11-22(21)17-23)26(33)28(31)12-14-30(15-13-28)19-24-18-29-25(35-24)20-8-4-3-5-9-20/h3-11,18,23H,2,12-17,19H2,1H3
• InChIKey: JMFYBRUYHLSBED-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-[(2-phenyl-1,3-thiazol-5-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-[(2-phenyl-1,3-thiazol-5-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-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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): 1.453585
• LogD (pH = 7.4): 3.216378
• Log P: 4.2621584
• 摩尔折射率: 148.1331 cm^3
• 极化性: 53.666386 Å^3
• 极化表面积: 56.75 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: 3.69
• LOG S: -6.16
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4