1-ethyl-8-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 821449
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1sc(nc1)N1CCCC1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H25N5O2S/c1-2-22-15(24)19-14(23)17(22)5-9-20(10-6-17)12-13-11-18-16(25-13)21-7-3-4-8-21/h11H,2-10,12H2,1H3,(H,19,23,24)
• InChIKey: ITCBQIQYALNMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.462602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5024495
• LogD (pH = 7.4): 0.26986548
• Log P: 1.0990134
• 摩尔折射率: 97.2303 cm^3
• 极化性: 36.840046 Å^3
• 极化表面积: 68.78 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: 0.24
• LOG S: -3.37
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4