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

• ChemBase编号: 363280
• 分子式: C27H35FN2O4
• 平均质量: 470.5762032
• 单一同位素质量: 470.25808583
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1cc(c(cc1)F)OC)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(c(c1)OC)F)cccc2
• InChI: InChI=1S/C27H35FN2O4/c1-4-24(31)29-25-20-7-5-6-8-21(20)27(26(25)34-16-15-32-2)11-13-30(14-12-27)18-19-9-10-22(28)23(17-19)33-3/h5-10,17,25-26H,4,11-16,18H2,1-3H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: HBVTYAFQYDLEQZ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65337205
• LogD (pH = 7.4): 2.4245968
• Log P: 3.3794496
• 摩尔折射率: 130.0259 cm^3
• 极化性: 50.53434 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.48
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6