3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 816593
• 分子式: C15H24N4OS2
• 平均质量: 340.50726
• 单一同位素质量: 340.13915341
• SMILES: s1c(nnc1C)SCCC(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C15H24N4OS2/c1-12-16-17-14(22-12)21-10-3-13(20)19-8-5-15(6-9-19)4-7-18(2)11-15/h3-11H2,1-2H3
• InChIKey: LSNGPOLVOLWEIE-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-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 2-methyl-8-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.546335
• LogD (pH = 7.4): -1.2279359
• Log P: 0.82732624
• 摩尔折射率: 93.4465 cm^3
• 极化性: 35.485638 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: 0.25
• LOG S: -3.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4