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

• ChemBase编号: 4504
• 分子式: C23H24N2O2S2
• 平均质量: 424.57886
• 单一同位素质量: 424.12792002
• SMILES: c1cc(cc2C3(COc12)CCN(CC3)C(=O)c1c2c(c(s1)SC)cccc2)CN
• Canonical SMILES: CSc1sc(c2c1cccc2)C(=O)N1CCC2(CC1)COc1c2cc(CN)cc1
• InChI: InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
• InChIKey: VCUDZTCDUDDJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(methylsulfanyl)-2-benzothiophene-1-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
• IUPAC传统名: 1'-[3-(methylsulfanyl)-2-benzothiophene-1-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
• 别名: 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine

登记号

• PubChem SID: 160967936; 99443319
• PubChem CID: 25113123

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7594663
• LogD (pH = 7.4): 1.7174916
• Log P: 3.7449489
• 摩尔折射率: 119.8994 cm^3
• 极化性: 47.477806 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.7
• LOG S: -5.36
• 溶解度: 1.84e-03 g/l

详细说明

DrugBank - DB06848

Drug information: experimental