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

• ChemBase编号: 361343
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccccc1)CCCc1cccnc1
• InChI: InChI=1S/C26H32N4O2/c1-2-30-25(32)29(18-8-13-23-11-6-16-27-21-23)24(31)26(30)14-19-28(20-15-26)17-7-12-22-9-4-3-5-10-22/h3-7,9-12,16,21H,2,8,13-15,17-20H2,1H3/b12-7+
• InChIKey: MKPLPYADRKPIDB-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(2E)-3-phenylprop-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(2E)-3-phenylprop-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(2E)-3-phenyl-2-propen-1-yl]-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): 0.3201818
• LogD (pH = 7.4): 2.1787064
• Log P: 3.1833122
• 摩尔折射率: 127.8219 cm^3
• 极化性: 48.96946 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: 2.75
• LOG S: -4.87
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7