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

• ChemBase编号: 584072
• 分子式: C15H27N3O2S
• 平均质量: 313.45878
• 单一同位素质量: 313.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)C)C(C)C
• Canonical SMILES: CSCC(N1CCC2(CC1)N(C)C(=O)N(C2=O)C(C)C)C
• InChI: InChI=1S/C15H27N3O2S/c1-11(2)18-13(19)15(16(4)14(18)20)6-8-17(9-7-15)12(3)10-21-5/h11-12H,6-10H2,1-5H3
• InChIKey: UDOFNOJGRAFOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[1-(methylsulfanyl)propan-2-yl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-methyl-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0551207
• LogD (pH = 7.4): -0.56644636
• Log P: 1.2344121
• 摩尔折射率: 87.0425 cm^3
• 极化性: 33.913536 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: 1.02
• LOG S: -2.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2