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

• ChemBase编号: 452117
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)CCC(C)C
• InChI: InChI=1S/C25H38N4O2/c1-6-28-23(30)25(29(24(28)31)17-13-20(2)3)14-18-27(19-15-25)16-7-8-21-9-11-22(12-10-21)26(4)5/h7-12,20H,6,13-19H2,1-5H3/b8-7+
• InChIKey: DNOLLVPCCPHADN-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-3-ethyl-1-(3-methylbutyl)-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]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-3-ethyl-1-(3-methylbutyl)-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): 0.7899803
• LogD (pH = 7.4): 2.6035748
• Log P: 3.6622436
• 摩尔折射率: 128.861 cm^3
• 极化性: 48.77736 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.21
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5