N-[(2R,3R)-2-ethoxy-1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 679462
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1nc(no1)c1ccccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1onc(n1)c1ccccc1)cccc2
• InChI: InChI=1S/C29H30N4O4/c1-2-35-26-25(31-28(34)23-13-8-18-36-23)21-11-6-7-12-22(21)29(26)14-16-33(17-15-29)19-24-30-27(32-37-24)20-9-4-3-5-10-20/h3-13,18,25-26H,2,14-17,19H2,1H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: NBIINOVSLIDPAN-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.002439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0081904
• LogD (pH = 7.4): 3.7412698
• Log P: 4.2735333
• 摩尔折射率: 150.8401 cm^3
• 极化性: 53.777905 Å^3
• 极化表面积: 93.63 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: 7
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.01
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5