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

• ChemBase编号: 436774
• 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(Cc1c(O)cccc1)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: Oc1ccccc1CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O3/c33-26-14-8-7-13-25(26)22-30-19-16-29(17-20-30)27(34)31(21-24-11-5-2-6-12-24)28(35)32(29)18-15-23-9-3-1-4-10-23/h1-14,33H,15-22H2
• InChIKey: UQSVKPLMRTVASA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.413789
• 摩尔折射率: 136.9041 cm^3
• 极化性: 52.865288 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
• Acid pKa: 8.284209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.144375
• LogD (pH = 7.4): 2.6214504

Provided by Chembridge

• Log P: 3.98
• LOG S: -5.49
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1