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

• ChemBase编号: 486276
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3nccs3)ccc1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1nccs1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H29N5O2S/c1-2-30-25(33)31(22-16-19-6-3-4-7-20(19)17-22)23(32)26(30)9-13-28(14-10-26)18-21-8-5-12-29(21)24-27-11-15-34-24/h3-8,11-12,15,22H,2,9-10,13-14,16-18H2,1H3
• InChIKey: KAVMRRGFUJNEIZ-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-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-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-{[1-(1,3-thiazol-2-yl)pyrrol-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-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-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): 1.1063366
• LogD (pH = 7.4): 2.878715
• Log P: 3.6707184
• 摩尔折射率: 142.3506 cm^3
• 极化性: 50.709816 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -5.3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4