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

• ChemBase编号: 587598
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCc1ccccc1)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)16-24-20(26)22(11-14-23(15-12-22)18(3)4)25(21(24)27)13-10-19-8-6-5-7-9-19/h5-9,17-18H,10-16H2,1-4H3
• InChIKey: CYVILQYBOXJGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-1-(2-phenylethyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-isopropyl-1-(2-phenylethyl)-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): 0.019795956
• LogD (pH = 7.4): 1.5451667
• Log P: 3.2829053
• 摩尔折射率: 108.6096 cm^3
• 极化性: 42.27966 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: 3.26
• LOG S: -3.45
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4