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

• ChemBase编号: 661422
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2ccccc2)cc1)Cc1ccccc1)C
• Canonical SMILES: CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O2/c1-29-26(32)28(31(27(29)33)21-22-8-4-2-5-9-22)16-18-30(19-17-28)20-23-12-14-25(15-13-23)24-10-6-3-7-11-24/h2-15H,16-21H2,1H3
• InChIKey: FSMWPUULJBYXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-8-[(4-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-[(4-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(4-biphenylylmethyl)-3-methyl-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): 1.2030519
• LogD (pH = 7.4): 2.8419335
• Log P: 4.3482566
• 摩尔折射率: 130.6918 cm^3
• 极化性: 51.81842 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5