1-methyl-4-[2-(methylsulfanyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 750036
• 分子式: C13H23N3O2S
• 平均质量: 285.40562
• 单一同位素质量: 285.15109799
• SMILES: N1(C(=O)CSC)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CSCC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C13H23N3O2S/c1-15-7-8-16(12(18)9-19-2)10-13(15)4-3-11(17)14-6-5-13/h3-10H2,1-2H3,(H,14,17)
• InChIKey: QVSYVMQCWXBIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(methylsulfanyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(methylsulfanyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(methylthio)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.705361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9645545
• LogD (pH = 7.4): -1.2737693
• Log P: -0.8298807
• 摩尔折射率: 77.5037 cm^3
• 极化性: 30.242105 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2