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

• ChemBase编号: 650499
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2c(C)cccc2)ccc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccccc1C)Cc1ccccn1
• InChI: InChI=1S/C29H32N4O2/c1-3-33-28(35)32(21-25-12-6-7-16-30-25)27(34)29(33)14-17-31(18-15-29)20-23-10-8-11-24(19-23)26-13-5-4-9-22(26)2/h4-13,16,19H,3,14-15,17-18,20-21H2,1-2H3
• InChIKey: PFPWXDXDEJCZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[3-(2-methylphenyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[3-(2-methylphenyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-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): 0.8705357
• LogD (pH = 7.4): 2.4865358
• Log P: 4.0822854
• 摩尔折射率: 137.8025 cm^3
• 极化性: 54.50372 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.67
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5