N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 460727
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2cn3c(n2)scc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H20N4O2S/c24-16-15(22-17(25)14-11-23-9-10-26-18(23)21-14)12-3-1-2-4-13(12)19(16)5-7-20-8-6-19/h1-4,9-11,15-16,20,24H,5-8H2,(H,22,25)/t15-,16+/m1/s1
• InChIKey: ZQAAURBXKVQXNC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314381
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1473203
• LogD (pH = 7.4): -1.2127908
• Log P: 1.0502406
• 摩尔折射率: 110.7703 cm^3
• 极化性: 38.004665 Å^3
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.44
• LOG S: -3.97
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 2