N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 658559
• 分子式: C26H31F3N2O3
• 平均质量: 476.5311496
• 单一同位素质量: 476.22867752
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1c(c(ccc1F)F)F)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1c(F)ccc(c1F)F)cccc2
• InChI: InChI=1S/C26H31F3N2O3/c1-3-22(32)30-24-17-6-4-5-7-19(17)26(25(24)34-15-14-33-2)10-12-31(13-11-26)16-18-20(27)8-9-21(28)23(18)29/h4-9,24-25H,3,10-16H2,1-2H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: LCXRDUPWDXPROS-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-(2-methoxyethoxy)-1'-(2,3,6-trifluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.617064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3021339
• LogD (pH = 7.4): 3.071482
• Log P: 3.8225245
• 摩尔折射率: 123.9955 cm^3
• 极化性: 47.40976 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: 3.82
• LOG S: -4.99
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6