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

• ChemBase编号: 709083
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2c(C)cccc2)ccc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C31H36N4O2/c1-23(2)20-35-30(37)34(22-27-12-6-7-16-32-27)29(36)31(35)14-17-33(18-15-31)21-25-10-8-11-26(19-25)28-13-5-4-9-24(28)3/h4-13,16,19,23H,14-15,17-18,20-22H2,1-3H3
• InChIKey: PZINRVVNGSVXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2-methylphenyl)phenyl]methyl}-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(2-methylphenyl)phenyl]methyl}-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(2'-methyl-3-biphenylyl)methyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.758031
• LogD (pH = 7.4): 3.3740313
• Log P: 4.9697804
• 摩尔折射率: 146.7981 cm^3
• 极化性: 58.19503 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -6.12
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6