3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}propan-1-one

• ChemBase编号: 365927
• 分子式: C17H28N4OS2
• 平均质量: 368.56042
• 单一同位素质量: 368.17045354
• SMILES: s1c(nnc1C)SCCC(=O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C17H28N4OS2/c1-14-18-19-16(24-14)23-13-4-15(22)21-9-3-5-17(8-12-21)6-10-20(2)11-7-17/h3-13H2,1-2H3
• InChIKey: PTQBRRQIJVDAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}propan-1-one
• IUPAC传统名: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}propan-1-one
• 别名: 3-methyl-9-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8997927
• LogD (pH = 7.4): -0.99367094
• Log P: 1.560556
• 摩尔折射率: 102.8025 cm^3
• 极化性: 39.15742 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.27
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4