ethyl 4-(6-{[3-(2-methylphenyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 567097
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: C1(C2(C1)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C29H37N3O3/c1-3-35-28(34)32-17-15-31(16-18-32)27(33)26-20-29(26)11-13-30(14-12-29)21-23-8-6-9-24(19-23)25-10-5-4-7-22(25)2/h4-10,19,26H,3,11-18,20-21H2,1-2H3
• InChIKey: CPPNVWFEIHMEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{[3-(2-methylphenyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-{[3-(2-methylphenyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-({6-[(2'-methyl-3-biphenylyl)methyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7322111
• LogD (pH = 7.4): 2.2964816
• Log P: 3.9622629
• 摩尔折射率: 138.6906 cm^3
• 极化性: 54.963757 Å^3
• 极化表面积: 53.09 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: 4.69
• LOG S: -5.22
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4