3-benzyl-1-(3-methoxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 426686
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)C)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O3S/c1-19-9-10-21(31-19)18-25-14-11-24(12-15-25)22(28)26(17-20-7-4-3-5-8-20)23(29)27(24)13-6-16-30-2/h3-5,7-10H,6,11-18H2,1-2H3
• InChIKey: SMZHHXROJAPXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(3-methoxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-(3-methoxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-(3-methoxypropyl)-8-[(5-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): 0.103084445
• LogD (pH = 7.4): 1.7234529
• Log P: 3.2727575
• 摩尔折射率: 123.4107 cm^3
• 极化性: 47.45715 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.94
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7