N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 572662
• 分子式: C27H36N2O
• 平均质量: 404.58754
• 单一同位素质量: 404.28276378
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cc(C)c(cc1C)C)NCCCc1ccccc1
• InChI: InChI=1S/C27H36N2O/c1-20-16-22(3)24(17-21(20)2)19-29-14-11-27(12-15-29)18-25(27)26(30)28-13-7-10-23-8-5-4-6-9-23/h4-6,8-9,16-17,25H,7,10-15,18-19H2,1-3H3,(H,28,30)
• InChIKey: YXVPLWQVTZBCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-phenylpropyl)-6-(2,4,5-trimethylbenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9119005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.233233
• LogD (pH = 7.4): 3.7173235
• Log P: 5.525794
• 摩尔折射率: 126.0152 cm^3
• 极化性: 48.641167 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.79
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7