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

• ChemBase编号: 755029
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C)CCCc1cccnc1
• InChI: InChI=1S/C18H26N4O2/c1-3-22-17(24)21(11-5-7-15-6-4-10-19-14-15)16(23)18(22)8-12-20(2)13-9-18/h4,6,10,14H,3,5,7-9,11-13H2,1-2H3
• InChIKey: SJFCZKDZKKNRRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2389677
• LogD (pH = 7.4): -0.43066782
• Log P: 0.84892344
• 摩尔折射率: 92.8907 cm^3
• 极化性: 35.8594 Å^3

Provided by Chembridge

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.1