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

• ChemBase编号: 539140
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C29H31N3O4/c1-30-28(34)32(21-22-11-13-24(35-2)14-12-22)27(33)29(30)15-17-31(18-16-29)20-23-7-6-10-26(19-23)36-25-8-4-3-5-9-25/h3-14,19H,15-18,20-21H2,1-2H3
• InChIKey: AXIWDJNPGLABCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-8-(3-phenoxybenzyl)-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): 1.2197591
• LogD (pH = 7.4): 2.9802952
• Log P: 4.0436473
• 摩尔折射率: 138.2596 cm^3
• 极化性: 53.66294 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.91
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6