N-[(2R,3R)-2-hydroxy-1'-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 695481
• 分子式: C25H26N4O3S2
• 平均质量: 494.62894
• 单一同位素质量: 494.14463271
• SMILES: C12([C@H]([C@H](NC(=O)c3cnccc3)c3c1cccc3)O)CCN(C(=O)CSc1nc(cs1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)c1cccnc1)CSc1scc(n1)C
• InChI: InChI=1S/C25H26N4O3S2/c1-16-14-33-24(27-16)34-15-20(30)29-11-8-25(9-12-29)19-7-3-2-6-18(19)21(22(25)31)28-23(32)17-5-4-10-26-13-17/h2-7,10,13-14,21-22,31H,8-9,11-12,15H2,1H3,(H,28,32)/t21-,22+/m1/s1
• InChIKey: QEJKDHNCNAJALO-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-((2R*,3R*)-2-hydroxy-1'-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.175007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6974338
• LogD (pH = 7.4): 1.702461
• Log P: 1.7025262
• 摩尔折射率: 132.7755 cm^3
• 极化性: 51.03241 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -5.62
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5