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

• ChemBase编号: 844265
• 分子式: C23H35N3O2S
• 平均质量: 417.6079
• 单一同位素质量: 417.24499838
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(SC)cc1)CCC(C)C)C(C)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C23H35N3O2S/c1-17(2)10-13-25-22(28)26(18(3)4)21(27)23(25)11-14-24(15-12-23)16-19-6-8-20(29-5)9-7-19/h6-9,17-18H,10-16H2,1-5H3
• InChIKey: VETKLZIKPCHORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-{[4-(methylsulfanyl)phenyl]methyl}-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(3-methylbutyl)-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(3-methylbutyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2384654
• LogD (pH = 7.4): 3.0077944
• Log P: 3.9890764
• 摩尔折射率: 121.2915 cm^3
• 极化性: 47.160435 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.59
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4