1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 623980
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)CCCc1cccnc1
• InChI: InChI=1S/C21H27N5O2S/c1-2-26-20(28)25(11-4-6-17-5-3-9-22-15-17)19(27)21(26)7-12-24(13-8-21)16-18-23-10-14-29-18/h3,5,9-10,14-15H,2,4,6-8,11-13,16H2,1H3
• InChIKey: XXEPTUABARDZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-[3-(3-pyridinyl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46186432
• LogD (pH = 7.4): 1.102274
• Log P: 1.3053558
• 摩尔折射率: 112.0387 cm^3
• 极化性: 43.249718 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -3.04
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6