N-[(2R,3R)-1'-[(2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 840192
• 分子式: C29H32N2O4
• 平均质量: 472.57538
• 单一同位素质量: 472.23620751
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(Cc1c(O)cccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)Cc1ccccc1O)cccc2
• InChI: InChI=1S/C29H32N2O4/c1-34-28-27(30-26(33)20-35-22-10-3-2-4-11-22)23-12-6-7-13-24(23)29(28)15-17-31(18-16-29)19-21-9-5-8-14-25(21)32/h2-14,27-28,32H,15-20H2,1H3,(H,30,33)/t27-,28+/m1/s1
• InChIKey: XKFBPLXIEUPKSX-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-[(2R*,3R*)-1'-(2-hydroxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 8.314283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5895335
• LogD (pH = 7.4): 1.8879993
• Log P: 2.7333317
• 摩尔折射率: 135.6189 cm^3
• 极化性: 53.018883 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.63
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6