4-{[(2R,3R)-2-methoxy-3-(2-phenoxyacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 488433
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)c1cc[n+]([O-])cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cc[n+](cc1)[O-])cccc2
• InChI: InChI=1S/C28H29N3O5/c1-35-26-25(29-24(32)19-36-21-7-3-2-4-8-21)22-9-5-6-10-23(22)28(26)13-17-30(18-14-28)27(33)20-11-15-31(34)16-12-20/h2-12,15-16,25-26H,13-14,17-19H2,1H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: JBUSGHNPGYBYGD-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,3R)-2-methoxy-3-(2-phenoxyacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[(2R,3R)-2-methoxy-3-(2-phenoxyacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}pyridin-1-ium-1-olate
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(1-oxidoisonicotinoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.203558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1365241
• LogD (pH = 7.4): 1.1365223
• Log P: 1.1365284
• 摩尔折射率: 135.1225 cm^3
• 极化性: 51.456127 Å^3
• 极化表面积: 94.81 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.66
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 5