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

• ChemBase编号: 337969
• 分子式: C28H32N2O3S
• 平均质量: 476.63028
• 单一同位素质量: 476.21336389
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)Cc1sccc1C)cccc2
• InChI: InChI=1S/C28H32N2O3S/c1-20-12-17-34-24(20)18-30-15-13-28(14-16-30)23-11-7-6-10-22(23)26(27(28)32-2)29-25(31)19-33-21-8-4-3-5-9-21/h3-12,17,26-27H,13-16,18-19H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: YAZROSMBNKPGFR-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2907009
• LogD (pH = 7.4): 2.5496063
• Log P: 4.684065
• 摩尔折射率: 135.5691 cm^3
• 极化性: 52.820206 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: 4.71
• LOG S: -5.19
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6