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

• ChemBase编号: 508041
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(cc1)OC)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)OC)CCCc1cccnc1
• InChI: InChI=1S/C27H34N4O3/c1-3-31-26(33)30(18-6-9-23-7-4-16-28-21-23)25(32)27(31)14-19-29(20-15-27)17-5-8-22-10-12-24(34-2)13-11-22/h4-5,7-8,10-13,16,21H,3,6,9,14-15,17-20H2,1-2H3/b8-5+
• InChIKey: FJCOQGMEAPZLEC-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(2E)-3-(4-methoxyphenyl)prop-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-(4-methoxyphenyl)prop-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-(4-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2129624
• LogD (pH = 7.4): 2.0756917
• Log P: 3.025641
• 摩尔折射率: 134.2851 cm^3
• 极化性: 51.48097 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.64
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7