N-[(2R,3R)-2-methoxy-1'-(2-oxo-2H-pyran-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 684694
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)c1coc(=O)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1ccc(=O)oc1)cccc2
• InChI: InChI=1S/C28H28N2O5/c1-34-26-25(29-23(31)17-19-7-3-2-4-8-19)21-9-5-6-10-22(21)28(26)13-15-30(16-14-28)27(33)20-11-12-24(32)35-18-20/h2-12,18,25-26H,13-17H2,1H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: UARCKNLARFZFID-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(2-oxo-2H-pyran-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(6-oxopyran-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(2-oxo-2H-pyran-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.190277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4820406
• LogD (pH = 7.4): 2.482041
• Log P: 2.4820416
• 摩尔折射率: 131.5074 cm^3
• 极化性: 50.58962 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.52
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4