N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 362052
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)C(=O)[C@H]1C[C@H]3C[C@@H]1C=C3)cccc2
• InChI: InChI=1S/C28H32N2O4/c1-2-33-25-24(29-26(31)23-8-5-15-34-23)20-6-3-4-7-22(20)28(25)11-13-30(14-12-28)27(32)21-17-18-9-10-19(21)16-18/h3-10,15,18-19,21,24-25H,2,11-14,16-17H2,1H3,(H,29,31)/t18-,19+,21+,24-,25+/m1/s1
• InChIKey: XYRQRNYHEDDRAY-KHJRNCMUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.200409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9318306
• LogD (pH = 7.4): 2.9318268
• Log P: 2.931833
• 摩尔折射率: 130.1573 cm^3
• 极化性: 49.676434 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -6.23
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3