1-benzyl-3-(2-methoxyethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 567530
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OCC=C)cccc1)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1OCC=C)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O4/c1-3-18-34-24-12-8-7-11-23(24)21-28-15-13-27(14-16-28)25(31)29(17-19-33-2)26(32)30(27)20-22-9-5-4-6-10-22/h3-12H,1,13-21H2,2H3
• InChIKey: KBWFPLYLXOXBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[2-(allyloxy)benzyl]-1-benzyl-3-(2-methoxyethyl)-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): 0.48008865
• LogD (pH = 7.4): 2.249682
• Log P: 3.2276342
• 摩尔折射率: 132.225 cm^3
• 极化性: 51.15325 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.7
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9