N-[(2R,3R)-2-ethoxy-1'-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 371105
• 分子式: C28H38N2O3
• 平均质量: 450.61292
• 单一同位素质量: 450.28824309
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc(C)c(cc1C)OC)cccc2
• InChI: InChI=1S/C28H38N2O3/c1-6-25(31)29-26-22-10-8-9-11-23(22)28(27(26)33-7-2)12-14-30(15-13-28)18-21-16-20(4)24(32-5)17-19(21)3/h8-11,16-17,26-27H,6-7,12-15,18H2,1-5H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: BHJVTNIEJQRRHP-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-ethoxy-1'-(4-methoxy-2,5-dimethylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.422754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8694307
• LogD (pH = 7.4): 3.633641
• Log P: 4.6673737
• 摩尔折射率: 133.597 cm^3
• 极化性: 51.87908 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3