2-ethyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 490653
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(sc(nn1)CC)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC2(CC1)CN(C(=O)C2)CC
• InChI: InChI=1S/C14H22N4OS/c1-3-11-15-16-13(20-11)18-7-5-14(6-8-18)9-12(19)17(4-2)10-14/h3-10H2,1-2H3
• InChIKey: AGGDZFWLCWOABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1609498
• LogD (pH = 7.4): 1.1609688
• Log P: 1.160969
• 摩尔折射率: 81.6684 cm^3
• 极化性: 30.186365 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3