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

• ChemBase编号: 481671
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H29N3O3/c1-29-27(33)31(21-22-9-4-2-5-10-22)26(32)28(29)15-17-30(18-16-28)20-23-11-8-14-25(19-23)34-24-12-6-3-7-13-24/h2-14,19H,15-18,20-21H2,1H3
• InChIKey: PMVOHHLLRMCKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3774303
• LogD (pH = 7.4): 3.1379664
• Log P: 4.2013183
• 摩尔折射率: 131.7964 cm^3
• 极化性: 51.151722 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -5.14
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6