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

• ChemBase编号: 685560
• 分子式: C23H35N3O4S
• 平均质量: 449.6067
• 单一同位素质量: 449.23482762
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CSC)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H35N3O4S/c1-18(17-31-4)24-13-10-23(11-14-24)21(27)25(22(28)26(23)12-5-15-29-2)16-19-6-8-20(30-3)9-7-19/h6-9,18H,5,10-17H2,1-4H3
• InChIKey: DWVDFWHOTDAUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-[1-methyl-2-(methylthio)ethyl]-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): -1.2258452
• LogD (pH = 7.4): 0.29491344
• Log P: 2.040815
• 摩尔折射率: 124.8598 cm^3
• 极化性: 48.55716 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.88
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7