N-[(2R,3R)-1'-[(3,5-difluorophenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 362320
• 分子式: C26H32F2N2O3
• 平均质量: 458.5406864
• 单一同位素质量: 458.23809933
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc(F)cc(c1)F)cccc2
• InChI: InChI=1S/C26H32F2N2O3/c1-3-23(31)29-24-21-6-4-5-7-22(21)26(25(24)33-13-12-32-2)8-10-30(11-9-26)17-18-14-19(27)16-20(28)15-18/h4-7,14-16,24-25H,3,8-13,17H2,1-2H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: TZXCTVWXFXYBAB-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3,5-difluorophenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3,5-difluorophenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-(3,5-difluorobenzyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.205023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.961143
• LogD (pH = 7.4): 2.7328427
• Log P: 3.6798227
• 摩尔折射率: 123.7791 cm^3
• 极化性: 47.69186 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.92
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6