2-(3-fluoro-4-methylphenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 851247
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)Cc1cc(c(cc1)C)F
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H25FN2O2/c1-14-6-7-15(12-18(14)23)13-19(26)25-20-16-4-2-3-5-17(16)22(21(20)27)8-10-24-11-9-22/h2-7,12,20-21,24,27H,8-11,13H2,1H3,(H,25,26)/t20-,21+/m1/s1
• InChIKey: HTOPAGDRKSVLSH-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.706345
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.71686333
• LogD (pH = 7.4): 0.21756662
• Log P: 2.480674
• 摩尔折射率: 102.9969 cm^3
• 极化性: 39.80147 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3