1-benzyl-8-[(3-hydroxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 336260
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)Cc1ccccc1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)C
• InChI: InChI=1S/C22H25N3O3/c1-23-20(27)22(25(21(23)28)16-17-6-3-2-4-7-17)10-12-24(13-11-22)15-18-8-5-9-19(26)14-18/h2-9,14,26H,10-13,15-16H2,1H3
• InChIKey: WFGIUJMKAOXBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(3-hydroxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(3-hydroxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3-hydroxybenzyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.455009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2649894
• LogD (pH = 7.4): 1.5034823
• Log P: 2.1831467
• 摩尔折射率: 107.5365 cm^3
• 极化性: 41.422623 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.46
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4