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

• ChemBase编号: 338818
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C)CCC(C)C
• InChI: InChI=1S/C28H37N3O3/c1-21(2)12-15-31-27(33)30(20-24-6-5-7-25(18-24)34-4)26(32)28(31)13-16-29(17-14-28)19-23-10-8-22(3)9-11-23/h5-11,18,21H,12-17,19-20H2,1-4H3
• InChIKey: ANEKIIDXIUEJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-[(4-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-8-(4-methylbenzyl)-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): 1.5884356
• LogD (pH = 7.4): 3.2681448
• Log P: 4.6676993
• 摩尔折射率: 135.4822 cm^3
• 极化性: 52.469517 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: 5.0
• LOG S: -5.32
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6