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

• ChemBase编号: 381063
• 分子式: C30H33N3O4
• 平均质量: 499.60072
• 单一同位素质量: 499.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)O)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C30H33N3O4/c1-37-27-13-12-25(20-26(27)34)21-31-18-15-30(16-19-31)28(35)32(22-24-10-6-3-7-11-24)29(36)33(30)17-14-23-8-4-2-5-9-23/h2-13,20,34H,14-19,21-22H2,1H3
• InChIKey: IIMPUGGREIYCON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8503873
• LogD (pH = 7.4): 3.6038048
• Log P: 4.158489
• 摩尔折射率: 143.3673 cm^3
• 极化性: 55.37793 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.39
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7