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

• ChemBase编号: 741399
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: c12c(nc(s1)NC(=O)C(CC)C)CC(C(=O)N1CCC3(C=Cc4c3cccc4)CC1)CC2=O
• Canonical SMILES: CCC(C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C26H29N3O3S/c1-3-16(2)23(31)28-25-27-20-14-18(15-21(30)22(20)33-25)24(32)29-12-10-26(11-13-29)9-8-17-6-4-5-7-19(17)26/h4-9,16,18H,3,10-15H2,1-2H3,(H,27,28,31)
• InChIKey: OQYOWSQRYPRGDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.640556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.761185
• LogD (pH = 7.4): 3.760951
• Log P: 3.7611883
• 摩尔折射率: 130.5059 cm^3
• 极化性: 49.145424 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.78
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3