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

• ChemBase编号: 460428
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(sc(nn1)CC)N1CCC2(CN(C(=O)C(C2)c2ccccc2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)c2nnc(s2)CC)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H28N4OS/c1-3-18-22-23-20(27-18)25-12-10-21(11-13-25)14-17(16-8-6-5-7-9-16)19(26)24(4-2)15-21/h5-9,17H,3-4,10-15H2,1-2H3
• InChIKey: XRVIQCSUJQLFER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.79
• LOG S: -4.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 110.9389 cm^3
• 极化性: 41.578506 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2823088
• LogD (pH = 7.4): 3.2823277
• Log P: 3.282328