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

• ChemBase编号: 727339
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2c(C)cccc2)ccc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccccc1C)Cc1cccnc1
• InChI: InChI=1S/C30H34N4O3/c1-23-7-3-4-11-27(23)26-10-5-8-24(19-26)21-32-15-12-30(13-16-32)28(35)33(22-25-9-6-14-31-20-25)29(36)34(30)17-18-37-2/h3-11,14,19-20H,12-13,15-18,21-22H2,1-2H3
• InChIKey: NRMHWNXAKWFWPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.330633
• LogD (pH = 7.4): 2.0005
• Log P: 3.59703
• 摩尔折射率: 144.6196 cm^3
• 极化性: 57.01771 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.64
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7