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

• ChemBase编号: 436428
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(C(=O)Cc1nonc1C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)C(=O)Cc1nonc1C)cccc2
• InChI: InChI=1S/C25H28N4O5/c1-3-32-23-22(26-24(31)20-9-6-14-33-20)17-7-4-5-8-18(17)25(23)10-12-29(13-11-25)21(30)15-19-16(2)27-34-28-19/h4-9,14,22-23H,3,10-13,15H2,1-2H3,(H,26,31)/t22-,23+/m1/s1
• InChIKey: HBOJXKCAPAMKGG-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.897695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4549142
• LogD (pH = 7.4): 1.454902
• Log P: 1.4549143
• 摩尔折射率: 124.4565 cm^3
• 极化性: 46.867523 Å^3
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.07
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 4