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

• ChemBase编号: 418134
• 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(CC2)Cc1ccc(c2ccccc2)cc1)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H31N3O2/c1-30-28(34)32(19-16-23-8-4-2-5-9-23)27(33)29(30)17-20-31(21-18-29)22-24-12-14-26(15-13-24)25-10-6-3-7-11-25/h2-15H,16-22H2,1H3
• InChIKey: SFTDCBKWONMGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-phenylethyl)-8-[(4-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-phenylethyl)-8-[(4-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-biphenylylmethyl)-1-methyl-3-(2-phenylethyl)-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): 1.4712518
• LogD (pH = 7.4): 3.0947976
• Log P: 4.6369176
• 摩尔折射率: 135.4468 cm^3
• 极化性: 53.66685 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: 4.81
• LOG S: -6.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6