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

• ChemBase编号: 389426
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)CCCc1cccnc1
• InChI: InChI=1S/C25H32N4O2/c1-2-29-24(31)28(16-7-11-22-10-6-15-26-20-22)23(30)25(29)13-18-27(19-14-25)17-12-21-8-4-3-5-9-21/h3-6,8-10,15,20H,2,7,11-14,16-19H2,1H3
• InChIKey: PTFZSAYOZLYXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(2-phenylethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(2-phenylethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-phenylethyl)-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): -0.48393476
• LogD (pH = 7.4): 1.1445477
• Log P: 2.8620577
• 摩尔折射率: 122.2583 cm^3
• 极化性: 47.214783 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.47
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7