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

• ChemBase编号: 317664
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(n2c(nc(c2)C)sc1)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)c1csc3n1cc(n3)C)cccc2
• InChI: InChI=1S/C25H30N4O3S/c1-15(2)22(30)27-20-17-7-5-6-8-18(17)25(21(20)32-4)9-11-28(12-10-25)23(31)19-14-33-24-26-16(3)13-29(19)24/h5-8,13-15,20-21H,9-12H2,1-4H3,(H,27,30)/t20-,21+/m1/s1
• InChIKey: NCBPLSURLBMCSL-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.981663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.200207
• LogD (pH = 7.4): 2.2121964
• Log P: 2.2123525
• 摩尔折射率: 139.1298 cm^3
• 极化性: 48.738163 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: 1.9
• LOG S: -6.19
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2