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

• ChemBase编号: 792296
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)CC(C)C
• InChI: InChI=1S/C27H35N3O4/c1-20(2)18-29-25(32)27(12-15-28(16-13-27)19-22-5-4-6-23(31)17-22)30(26(29)33)14-11-21-7-9-24(34-3)10-8-21/h4-10,17,20,31H,11-16,18-19H2,1-3H3
• InChIKey: YXFDLVKGCOGKPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1233547
• LogD (pH = 7.4): 2.8920045
• Log P: 3.5608025
• 摩尔折射率: 132.4989 cm^3
• 极化性: 51.308475 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: 3.63
• LOG S: -4.6
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6