9-(5-ethylthiophene-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 642634
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O2S/c1-2-18-11-16(13-28-18)20(27)24-9-6-21(7-10-24)5-3-19(26)25(14-21)8-4-17-12-22-15-23-17/h11-13,15H,2-10,14H2,1H3,(H,22,23)
• InChIKey: RJLMFQPMLMGJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethylthiophene-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethylthiophene-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-3-thienyl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.16212
• LogD (pH = 7.4): 1.8991349
• Log P: 1.9511408
• 摩尔折射率: 110.5226 cm^3
• 极化性: 41.87186 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.45
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5