6-{[3-(benzyloxy)phenyl]methyl}-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 386519
• 分子式: C30H34N2O2
• 平均质量: 454.60316
• 单一同位素质量: 454.26202834
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc(c1)OCc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C30H34N2O2/c33-29(31-17-14-24-8-3-1-4-9-24)28-21-30(28)15-18-32(19-16-30)22-26-12-7-13-27(20-26)34-23-25-10-5-2-6-11-25/h1-13,20,28H,14-19,21-23H2,(H,31,33)
• InChIKey: ABGYIKONQKFQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(benzyloxy)phenyl]methyl}-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[3-(benzyloxy)phenyl]methyl}-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(benzyloxy)benzyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.808844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.222882
• LogD (pH = 7.4): 3.9720976
• Log P: 5.1077633
• 摩尔折射率: 137.3664 cm^3
• 极化性: 53.60929 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9