2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 489907
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1cscc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)Cc1ccsc1
• InChI: InChI=1S/C20H26N4O2S/c25-18-2-6-20(14-24(18)8-3-17-11-21-15-22-17)5-1-7-23(13-20)19(26)10-16-4-9-27-12-16/h4,9,11-12,15H,1-3,5-8,10,13-14H2,(H,21,22)
• InChIKey: VONPMADSYVLXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-thienylacetyl)-2,8-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): 0.20776328
• LogD (pH = 7.4): 0.94477826
• Log P: 0.9967841
• 摩尔折射率: 104.8397 cm^3
• 极化性: 40.31236 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: 1.26
• LOG S: -3.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5