3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 750716
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1sccc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H33N3O4S/c1-19-9-16-33-22(19)18-26-13-10-25(11-14-26)23(29)27(24(30)28(25)12-4-15-31-2)17-20-5-7-21(32-3)8-6-20/h5-9,16H,4,10-15,17-18H2,1-3H3
• InChIKey: ZDDHAAUKBWJDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26602876
• LogD (pH = 7.4): 1.2771808
• Log P: 2.982647
• 摩尔折射率: 129.8588 cm^3
• 极化性: 49.983227 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.71
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7