2-ethyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 840845
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(sc(nn1)CC)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCc1nnc(s1)N1CCCC2(C1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C15H24N4OS/c1-3-12-16-17-14(21-12)19-9-5-7-15(11-19)8-6-13(20)18(4-2)10-15/h3-11H2,1-2H3
• InChIKey: NORHYKUDDVHPGO-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[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7614261
• LogD (pH = 7.4): 1.7614448
• Log P: 1.761445
• 摩尔折射率: 86.1154 cm^3
• 极化性: 32.01907 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: 1.29
• LOG S: -2.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3