N-[(2R,3R)-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 770546
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC2(c3c([C@@H](NC(=O)C(C)C)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cn3c(n1)scc3)cccc2
• InChI: InChI=1S/C24H28N4O3S/c1-15(2)21(29)26-19-16-6-4-5-7-17(16)24(20(19)31-3)8-10-27(11-9-24)22(30)18-14-28-12-13-32-23(28)25-18/h4-7,12-15,19-20H,8-11H2,1-3H3,(H,26,29)/t19-,20+/m1/s1
• InChIKey: RQTRIVRTNGNUHB-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.083726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5468
• LogD (pH = 7.4): 2.5468304
• Log P: 2.5468316
• 摩尔折射率: 134.2888 cm^3
• 极化性: 46.97539 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.72
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2