1-ethyl-8-[(2E)-2-methyl-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: 645300
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/C)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/C)CCCc1cccnc1
• InChI: InChI=1S/C27H34N4O2/c1-3-31-26(33)30(16-8-12-24-11-7-15-28-20-24)25(32)27(31)13-17-29(18-14-27)21-22(2)19-23-9-5-4-6-10-23/h4-7,9-11,15,19-20H,3,8,12-14,16-18,21H2,1-2H3/b22-19+
• InChIKey: WBCJALZQPCJHNF-ZBJSNUHESA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(2E)-2-methyl-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)-2-methyl-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)-2-methyl-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): 0.33239222
• LogD (pH = 7.4): 2.1382947
• Log P: 3.4266734
• 摩尔折射率: 132.1039 cm^3
• 极化性: 50.812813 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: 3.15
• LOG S: -5.2
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7