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

• ChemBase编号: 560724
• 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)Cc1ccccc1)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)CCC(C)C
• InChI: InChI=1S/C27H35N3O3/c1-21(2)12-15-30-26(32)29(20-23-10-7-11-24(18-23)33-3)25(31)27(30)13-16-28(17-14-27)19-22-8-5-4-6-9-22/h4-11,18,21H,12-17,19-20H2,1-3H3
• InChIKey: FOQHIRCXVINQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-benzyl-3-(3-methoxybenzyl)-1-(3-methylbutyl)-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): 1.0720733
• LogD (pH = 7.4): 2.7502034
• Log P: 4.154278
• 摩尔折射率: 130.441 cm^3
• 极化性: 50.704548 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: 4.5
• LOG S: -4.72
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6