2-(2,5-dimethylphenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 753312
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)Cc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Cc1cc(C)ccc1C)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H28N2O2/c1-15-7-8-16(2)17(13-15)14-20(26)25-21-18-5-3-4-6-19(18)23(22(21)27)9-11-24-12-10-23/h3-8,13,21-22,24,27H,9-12,14H2,1-2H3,(H,25,26)/t21-,22+/m1/s1
• InChIKey: RSWLHENWMIZWHQ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-(2,5-dimethylphenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: 2-(2,5-dimethylphenyl)-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• 摩尔折射率: 107.8217 cm^3
• 极化性: 41.924004 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
• Acid pKa: 13.358791
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.34614825
• LogD (pH = 7.4): 0.5882482
• Log P: 2.8513935

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 3.41
• LOG S: -4.77