3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 685559
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n3c(nc1C)scc3)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(C)nc2n1ccs2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H31N5O3S/c1-18-22(29-12-14-35-24(29)27-18)17-28-9-7-26(8-10-28)23(32)31(25(33)30(26)11-13-34-2)21-15-19-5-3-4-6-20(19)16-21/h3-6,12,14,21H,7-11,13,15-17H2,1-2H3
• InChIKey: TUZFKLCPRORBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-({6-methylimidazo[2,1-b][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-(2-methoxyethyl)-8-({6-methylimidazo[2,1-b][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-(2-methoxyethyl)-8-[(6-methylimidazo[2,1-b][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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4197806
• LogD (pH = 7.4): 1.3254375
• Log P: 1.9137486
• 摩尔折射率: 146.2573 cm^3
• 极化性: 51.585114 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -4.34
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5