N-[(2R,3R)-1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 374391
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)[C@@H]1C[C@H]3C[C@@H]1C=C3)cccc2
• InChI: InChI=1S/C30H34N2O4/c1-35-28-27(31-26(33)19-36-22-7-3-2-4-8-22)23-9-5-6-10-25(23)30(28)13-15-32(16-14-30)29(34)24-18-20-11-12-21(24)17-20/h2-12,20-21,24,27-28H,13-19H2,1H3,(H,31,33)/t20-,21+,24-,27-,28+/m1/s1
• InChIKey: LDNRZOLVQSMGEI-LAUFXHNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.600351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.177505
• LogD (pH = 7.4): 3.177505
• Log P: 3.1775074
• 摩尔折射率: 138.3094 cm^3
• 极化性: 53.69343 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.65
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5