N-[(2R,3R)-2-methoxy-1'-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 328689
• 分子式: C26H29N3O3S2
• 平均质量: 495.65676
• 单一同位素质量: 495.1650338
• SMILES: c1(nc(sc1)c1sccc1)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)c1csc(n1)c1cccs1)cccc2
• InChI: InChI=1S/C26H29N3O3S2/c1-16(2)23(30)28-21-17-7-4-5-8-18(17)26(22(21)32-3)10-12-29(13-11-26)25(31)19-15-34-24(27-19)20-9-6-14-33-20/h4-9,14-16,21-22H,10-13H2,1-3H3,(H,28,30)/t21-,22+/m1/s1
• InChIKey: NQJBECHFYXCFCD-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.924461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1875377
• LogD (pH = 7.4): 4.1875367
• Log P: 4.1875377
• 摩尔折射率: 144.0343 cm^3
• 极化性: 52.049698 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3