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

• ChemBase编号: 845679
• 分子式: C29H31FN2O4
• 平均质量: 490.5658432
• 单一同位素质量: 490.2267857
• SMILES: C12([C@H]([C@H](NC(=O)c3c(OC)cccc3)c3c1cccc3)O)CCN(Cc1cc(c(cc1)F)OC)CC2
• Canonical SMILES: COc1cc(ccc1F)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C29H31FN2O4/c1-35-24-10-6-4-8-21(24)28(34)31-26-20-7-3-5-9-22(20)29(27(26)33)13-15-32(16-14-29)18-19-11-12-23(30)25(17-19)36-2/h3-12,17,26-27,33H,13-16,18H2,1-2H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: JOTOZKLRFMTWPJ-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.718968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2380049
• LogD (pH = 7.4): 3.0088882
• Log P: 3.7792659
• 摩尔折射率: 136.738 cm^3
• 极化性: 52.453403 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: 4.04
• LOG S: -5.39
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4