9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 624037
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c1(sc(nn1)CC)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C20H27N5OS/c1-2-17-22-23-19(27-17)24-13-9-20(10-14-24)8-6-18(26)25(15-20)12-7-16-5-3-4-11-21-16/h3-5,11H,2,6-10,12-15H2,1H3
• InChIKey: PNDLIYHJGNANBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.030023
• LogD (pH = 7.4): 2.0734303
• Log P: 2.074015
• 摩尔折射率: 108.1537 cm^3
• 极化性: 40.69625 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.85
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5