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

• ChemBase编号: 724768
• 分子式: C25H31N3O3S
• 平均质量: 453.59694
• 单一同位素质量: 453.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1sccc1C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O3S/c1-18-7-14-32-22(18)17-26-10-8-25(9-11-26)23(29)28(24(30)27(25)12-13-31-2)21-15-19-5-3-4-6-20(19)16-21/h3-7,14,21H,8-13,15-17H2,1-2H3
• InChIKey: HGJXYGSHSTZRGA-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-[(3-methylthiophen-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-(2-methoxyethyl)-8-[(3-methylthiophen-2-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-[(3-methyl-2-thienyl)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): 0.22
• LogD (pH = 7.4): 1.76321
• Log P: 3.4686751
• 摩尔折射率: 126.265 cm^3
• 极化性: 48.56738 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.6
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5