1-ethyl-8-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 630581
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H31N3O2/c1-4-27-23(29)26(17-20-10-7-9-19-8-5-6-11-21(19)20)22(28)24(27)12-14-25(15-13-24)16-18(2)3/h5-11,18H,4,12-17H2,1-3H3
• InChIKey: PQVBYKHFGZQMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(2-methylpropyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-isobutyl-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18043178
• LogD (pH = 7.4): 1.4606748
• Log P: 3.567146
• 摩尔折射率: 115.886 cm^3
• 极化性: 46.121387 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.08
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3