1-ethyl-8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 493667
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2S/c1-3-25-20(27)24(14-17-6-4-5-10-22-17)19(26)21(25)8-11-23(12-9-21)15-18-16(2)7-13-28-18/h4-7,10,13H,3,8-9,11-12,14-15H2,1-2H3
• InChIKey: CQOZUEKIGQTKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(3-methyl-2-thienyl)methyl]-3-(2-pyridinylmethyl)-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): -0.9178187
• LogD (pH = 7.4): 0.6422554
• Log P: 2.3479414
• 摩尔折射率: 109.5562 cm^3
• 极化性: 42.185623 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: 1.72
• LOG S: -3.47
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4