3-(2-methylpropyl)-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 487086
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H33N3O2S/c1-18(2)16-25-21(27)23(10-13-24(14-11-23)20-9-15-29-17-20)26(22(25)28)12-8-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3
• InChIKey: RHUGYDWEEQAARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methylpropyl)-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(2-phenylethyl)-8-(tetrahydro-3-thienyl)-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): -0.08335234
• LogD (pH = 7.4): 1.4813281
• Log P: 3.1463156
• 摩尔折射率: 119.1839 cm^3
• 极化性: 46.45333 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5