8-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 664856
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)OC)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1OC)OC)CCC(C)C
• InChI: InChI=1S/C23H35N3O4/c1-6-25-21(27)23(26(22(25)28)13-10-17(2)3)11-14-24(15-12-23)16-18-8-7-9-19(29-4)20(18)30-5/h7-9,17H,6,10-16H2,1-5H3
• InChIKey: CJMRRRNNBQUQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dimethoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.095327884
• LogD (pH = 7.4): 1.8656834
• Log P: 2.6289415
• 摩尔折射率: 117.0402 cm^3
• 极化性: 45.47883 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.13
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4