1'-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 727193
• 分子式: C18H21ClN4OS
• 平均质量: 376.90354
• 单一同位素质量: 376.11245999
• SMILES: n1c(sc(c1Cl)CN1CCC2(C(=O)Nc3c2cccc3)CC1)N(C)C
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1sc(nc1Cl)N(C)C)cccc2
• InChI: InChI=1S/C18H21ClN4OS/c1-22(2)17-21-15(19)14(25-17)11-23-9-7-18(8-10-23)12-5-3-4-6-13(12)20-16(18)24/h3-6H,7-11H2,1-2H3,(H,20,24)
• InChIKey: KHUXOKJKJYMRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4016522
• LogD (pH = 7.4): 3.0956879
• Log P: 3.5463755
• 摩尔折射率: 104.5584 cm^3
• 极化性: 38.640064 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3