3-fluoro-N-[(2R,3R)-2-methoxy-1'-(1,2-oxazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 408440
• 分子式: C25H24FN3O4
• 平均质量: 449.4741632
• 单一同位素质量: 449.17508448
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1oncc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)C(=O)c1ccno1)cccc2
• InChI: InChI=1S/C25H24FN3O4/c1-32-22-21(28-23(30)16-5-4-6-17(26)15-16)18-7-2-3-8-19(18)25(22)10-13-29(14-11-25)24(31)20-9-12-27-33-20/h2-9,12,15,21-22H,10-11,13-14H2,1H3,(H,28,30)/t21-,22+/m1/s1
• InChIKey: FFLXPRDRJCPCLP-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(2R,3R)-2-methoxy-1'-(1,2-oxazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 3-fluoro-N-[(2R,3R)-2-methoxy-1'-(1,2-oxazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 3-fluoro-N-[(2R*,3R*)-1'-(5-isoxazolylcarbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.693072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.378877
• LogD (pH = 7.4): 2.378875
• Log P: 2.378877
• 摩尔折射率: 120.2114 cm^3
• 极化性: 44.86365 Å^3
• 极化表面积: 84.67 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: 2.0
• LOG S: -5.63
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3