N-[(2R,3R)-2-ethoxy-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 362599
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc(c(c1)O)OC)cccc2
• InChI: InChI=1S/C28H32N2O5/c1-3-34-26-25(29-27(32)24-9-6-16-35-24)20-7-4-5-8-21(20)28(26)12-14-30(15-13-28)18-19-10-11-23(33-2)22(31)17-19/h4-11,16-17,25-26,31H,3,12-15,18H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: OHHVLOYWFKPFEO-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-[(2R*,3R*)-2-ethoxy-1'-(3-hydroxy-4-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 9.871139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.75910985
• LogD (pH = 7.4): 2.5220468
• Log P: 3.395356
• 摩尔折射率: 133.93 cm^3
• 极化性: 51.514343 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.15
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 4