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

• ChemBase编号: 444431
• 分子式: C26H27FN2O2S
• 平均质量: 450.5681832
• 单一同位素质量: 450.17772733
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(Cc1cscc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)Cc1cscc1)cccc2
• InChI: InChI=1S/C26H27FN2O2S/c1-31-24-23(28-25(30)19-5-4-6-20(27)15-19)21-7-2-3-8-22(21)26(24)10-12-29(13-11-26)16-18-9-14-32-17-18/h2-9,14-15,17,23-24H,10-13,16H2,1H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: IWGUKMHXTCWQAQ-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3483642
• LogD (pH = 7.4): 2.9686203
• Log P: 4.518177
• 摩尔折射率: 125.6686 cm^3
• 极化性: 47.979145 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.8
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4