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

• ChemBase编号: 449044
• 分子式: C29H31N3O2
• 平均质量: 453.57534
• 单一同位素质量: 453.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC(c1ccccc1)c1ccccc1)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H31N3O2/c1-30-28(34)32(21-23-11-5-2-6-12-23)27(33)29(30)17-19-31(20-18-29)22-26(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,26H,17-22H2,1H3
• InChIKey: MYGABBVNWCHRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(2,2-diphenylethyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(2,2-diphenylethyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(2,2-diphenylethyl)-1-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): 1.0450399
• LogD (pH = 7.4): 2.0770445
• Log P: 4.488469
• 摩尔折射率: 134.8772 cm^3
• 极化性: 52.200806 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.68
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6