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

• ChemBase编号: 495902
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CCc1ccccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC(C)C
• InChI: InChI=1S/C27H35N3O3/c1-21(2)19-29-25(31)27(30(26(29)32)15-12-22-8-5-4-6-9-22)13-16-28(17-14-27)20-23-10-7-11-24(18-23)33-3/h4-11,18,21H,12-17,19-20H2,1-3H3
• InChIKey: ACMSNWXLQWPDPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2206712
• LogD (pH = 7.4): 2.9758031
• Log P: 4.0763245
• 摩尔折射率: 130.518 cm^3
• 极化性: 50.706707 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6