3-benzyl-1-methyl-8-{[3-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 533103
• 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)Cc1cc(c2c(C)cccc2)ccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O2/c1-22-9-6-7-14-26(22)25-13-8-12-24(19-25)20-31-17-15-29(16-18-31)27(33)32(28(34)30(29)2)21-23-10-4-3-5-11-23/h3-14,19H,15-18,20-21H2,1-2H3
• InChIKey: NHVTVNYIUJIGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-{[3-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-{[3-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-methyl-8-[(2'-methyl-3-biphenylyl)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): 1.6454905
• LogD (pH = 7.4): 3.2241616
• Log P: 4.861678
• 摩尔折射率: 135.733 cm^3
• 极化性: 53.584297 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: 4.68
• LOG S: -5.95
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5