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

• ChemBase编号: 410795
• 分子式: C29H31FN2O4
• 平均质量: 490.5658432
• 单一同位素质量: 490.2267857
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(Cc1c(ccc(c1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)c1cccc(c1)F)O
• InChI: InChI=1S/C29H31FN2O4/c1-35-22-10-11-25(33)20(17-22)18-32-14-12-29(13-15-32)24-9-4-3-8-23(24)26(27(29)36-2)31-28(34)19-6-5-7-21(30)16-19/h3-11,16-17,26-27,33H,12-15,18H2,1-2H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: LLNYGEOPRZMDPU-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.656915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9352671
• LogD (pH = 7.4): 2.3140333
• Log P: 3.3855815
• 摩尔折射率: 137.0069 cm^3
• 极化性: 52.451283 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.45
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4