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

• ChemBase编号: 763704
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)CCCc1cccnc1
• InChI: InChI=1S/C21H32N4O2/c1-4-25-20(27)24(12-6-8-18-7-5-11-22-15-18)19(26)21(25)9-13-23(14-10-21)16-17(2)3/h5,7,11,15,17H,4,6,8-10,12-14,16H2,1-3H3
• InChIKey: RFDKCLQKHKPHCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3859428
• LogD (pH = 7.4): -0.014575753
• Log P: 2.0932267
• 摩尔折射率: 106.6349 cm^3
• 极化性: 41.37933 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.35
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5