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

• ChemBase编号: 504588
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)ncsc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)c1ncsc1
• InChI: InChI=1S/C18H23N5O2S/c24-16-2-5-18(10-22(16)7-3-14-8-19-12-20-14)4-1-6-23(11-18)17(25)15-9-26-13-21-15/h8-9,12-13H,1-7,10-11H2,(H,19,20)
• InChIKey: OXAMFAIWGYIMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1,3-thiazol-4-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50820124
• LogD (pH = 7.4): 0.228814
• Log P: 0.28081986
• 摩尔折射率: 98.5189 cm^3
• 极化性: 37.440548 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.0
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4