N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 768444
• 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)OCC)NC(=O)Cc1ccccc1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-2-27-22-21(25-20(26)16-17-8-4-3-5-9-17)18-10-6-7-11-19(18)23(22)12-14-24-15-13-23/h3-11,21-22,24H,2,12-16H2,1H3,(H,25,26)/t21-,22+/m1/s1
• InChIKey: YUUAHFJIAFUHNR-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.459528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39467207
• LogD (pH = 7.4): 0.30538666
• Log P: 2.8244853
• 摩尔折射率: 107.2391 cm^3
• 极化性: 42.15597 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.92
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5