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

• ChemBase编号: 679886
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O3/c33-26-13-11-25(12-14-26)21-30-19-16-29(17-20-30)27(34)31(22-24-9-5-2-6-10-24)28(35)32(29)18-15-23-7-3-1-4-8-23/h1-14,33H,15-22H2
• InChIKey: ILQHLQMQYMQRRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.534424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.550645
• LogD (pH = 7.4): 3.3012154
• Log P: 4.174807
• 摩尔折射率: 136.9041 cm^3
• 极化性: 52.865044 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.53
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7