3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 701408
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(SC)cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C24H29N3O3S/c1-25-23(29)27(17-19-4-8-20(30-2)9-5-19)22(28)24(25)12-14-26(15-13-24)16-18-6-10-21(31-3)11-7-18/h4-11H,12-17H2,1-3H3
• InChIKey: RRRYOXNYQSZWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-8-[4-(methylthio)benzyl]-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): 0.39367816
• LogD (pH = 7.4): 2.1602986
• Log P: 3.171577
• 摩尔折射率: 124.7777 cm^3
• 极化性: 48.218903 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: 3.07
• LOG S: -4.09
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4