N-(2-phenylethyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 556862
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(C(=O)C#Cc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCc1ccccc1)C#Cc1ccccc1
• InChI: InChI=1S/C25H26N2O2/c28-23(12-11-20-7-3-1-4-8-20)27-17-14-25(15-18-27)19-22(25)24(29)26-16-13-21-9-5-2-6-10-21/h1-10,22H,13-19H2,(H,26,29)
• InChIKey: NODFMBDEJRISIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-phenylethyl)-6-(3-phenyl-2-propynoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.369382
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4189317
• LogD (pH = 7.4): 3.418932
• Log P: 3.418932
• 摩尔折射率: 111.7538 cm^3
• 极化性: 43.72077 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.61
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6