3-ethyl-8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 339082
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OCCO)CCc1ccccc1)CC
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC
• InChI: InChI=1S/C26H33N3O4/c1-2-28-24(31)26(29(25(28)32)15-12-21-6-4-3-5-7-21)13-16-27(17-14-26)20-22-8-10-23(11-9-22)33-19-18-30/h3-11,30H,2,12-20H2,1H3
• InChIKey: XXAZINQLPUEJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-[4-(2-hydroxyethoxy)benzyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35075164
• LogD (pH = 7.4): 1.405512
• Log P: 2.498727
• 摩尔折射率: 127.8147 cm^3
• 极化性: 49.483437 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.29
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8