1'-[5-(2-phenylethynyl)furan-2-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine

• ChemBase编号: 4616
• 分子式: C26H24N2O3
• 平均质量: 412.48036
• 单一同位素质量: 412.17869264
• SMILES: c1c2c(ccc1CN)OCC12CCN(CC1)C(=O)c1oc(cc1)C#Cc1ccccc1
• Canonical SMILES: NCc1ccc2c(c1)C1(CCN(CC1)C(=O)c1ccc(o1)C#Cc1ccccc1)CO2
• InChI: InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2
• InChIKey: YKTUSHSSKIWDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(2-phenylethynyl)furan-2-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
• IUPAC传统名: 1'-[5-(2-phenylethynyl)furan-2-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
• 别名: (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone

登记号

• PubChem SID: 160968048; 99443433
• PubChem CID: 24180717

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16421223
• LogD (pH = 7.4): 1.1222376
• Log P: 3.1496947
• 摩尔折射率: 114.7455 cm^3
• 极化性: 45.41917 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.49
• LOG S: -4.31
• 溶解度: 2.04e-02 g/l

详细说明

DrugBank - DB06962

Drug information: experimental