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

• ChemBase编号: 667842
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C23H33N3O4/c1-29-18-15-26-22(28)25(12-7-19-5-3-2-4-6-19)21(27)23(26)10-13-24(14-11-23)20-8-16-30-17-9-20/h2-6,20H,7-18H2,1H3
• InChIKey: BCKZQTMVGYAMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(oxan-4-yl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-(oxan-4-yl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(tetrahydro-2H-pyran-4-yl)-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): -2.1982164
• LogD (pH = 7.4): -0.8909924
• Log P: 1.1794299
• 摩尔折射率: 115.217 cm^3
• 极化性: 44.78831 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.64
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6