(2R,3R)-3-amino-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 788792
• 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)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1cn3c(n1)scc3)cccc2
• InChI: InChI=1S/C19H20N4O2S/c20-15-12-3-1-2-4-13(12)19(16(15)24)5-7-22(8-6-19)17(25)14-11-23-9-10-26-18(23)21-14/h1-4,9-11,15-16,24H,5-8,20H2/t15-,16+/m1/s1
• InChIKey: QTTCRTSAQNPZBT-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0902197
• LogD (pH = 7.4): -0.85852176
• Log P: 0.8413363
• 摩尔折射率: 110.8924 cm^3
• 极化性: 38.004677 Å^3
• 极化表面积: 83.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 83.86 Å^2
• 可自由旋转的化学键: 1