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

• ChemBase编号: 314898
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)OC)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1OC)OC)CCc1ccccc1
• InChI: InChI=1S/C26H33N3O4/c1-4-28-24(30)26(29(25(28)31)16-13-20-9-6-5-7-10-20)14-17-27(18-15-26)19-21-11-8-12-22(32-2)23(21)33-3/h5-12H,4,13-19H2,1-3H3
• InChIKey: MSXCVVWUWFPIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dimethoxybenzyl)-3-ethyl-1-(2-phenylethyl)-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): 0.49754423
• LogD (pH = 7.4): 2.2678998
• Log P: 3.0311577
• 摩尔折射率: 127.9856 cm^3
• 极化性: 49.541336 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: 3.11
• LOG S: -3.63
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5