N-[7-oxo-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-3-carboxamide

• ChemBase编号: 708300
• 分子式: C26H23N3O3S2
• 平均质量: 489.60912
• 单一同位素质量: 489.11808361
• SMILES: c12c(nc(s1)NC(=O)c1cscc1)CC(C(=O)N1CCC3(C=Cc4c3cccc4)CC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccsc1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C26H23N3O3S2/c30-21-14-18(13-20-22(21)34-25(27-20)28-23(31)17-6-12-33-15-17)24(32)29-10-8-26(9-11-29)7-5-16-3-1-2-4-19(16)26/h1-7,12,15,18H,8-11,13-14H2,(H,27,28,31)
• InChIKey: FQSBBGYSCGDFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-oxo-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[7-oxo-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
• 别名: N-[7-oxo-5-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• 极化性: 50.040585 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.801703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7077115
• LogD (pH = 7.4): 3.70755
• Log P: 3.7077138
• 摩尔折射率: 134.4798 cm^3

Provided by Chembridge

• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.12