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

• ChemBase编号: 433843
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C)CC2)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)C)C)C
• InChI: InChI=1S/C18H27N3O2S/c1-13(2)11-21-17(23)19(4)16(22)18(21)7-9-20(10-8-18)12-15-6-5-14(3)24-15/h5-6,13H,7-12H2,1-4H3
• InChIKey: QCOMDBXGDTYMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39006978
• LogD (pH = 7.4): 1.2302986
• Log P: 2.7796035
• 摩尔折射率: 96.6334 cm^3
• 极化性: 37.181637 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.12
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3