6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 503098
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1ccc(cc1)OCCO)CC2
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H34N2O3/c29-17-18-31-23-10-8-22(9-11-23)20-28-15-12-26(13-16-28)19-24(26)25(30)27-14-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-11,24,29H,4,7,12-20H2,(H,27,30)
• InChIKey: TYHYOUBMHTUKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(2-hydroxyethoxy)benzyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.036552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23320831
• LogD (pH = 7.4): 1.9778957
• Log P: 3.1377566
• 摩尔折射率: 123.6471 cm^3
• 极化性: 48.28022 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10