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

• ChemBase编号: 580145
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H36N4O3/c1-5-32-27(34)31(21-23-8-6-10-25(20-23)35-4)26(33)28(32)15-18-30(19-16-28)17-7-9-22-11-13-24(14-12-22)29(2)3/h6-14,20H,5,15-19,21H2,1-4H3/b9-7+
• InChIKey: QLJCEWXLWNOPQK-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-ethyl-3-(3-methoxybenzyl)-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): 0.74586403
• LogD (pH = 7.4): 2.5594585
• Log P: 3.6181273
• 摩尔折射率: 141.5146 cm^3
• 极化性: 53.518402 Å^3
• 极化表面积: 56.33 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: 3.62
• LOG S: -5.22
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5