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

• ChemBase编号: 757615
• 分子式: C27H30N2O3S
• 平均质量: 462.6037
• 单一同位素质量: 462.19771383
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1sccc1C)COc1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c1-19-11-16-33-23(19)17-29-14-12-27(13-15-29)22-10-6-5-9-21(22)25(26(27)31)28-24(30)18-32-20-7-3-2-4-8-20/h2-11,16,25-26,31H,12-15,17-18H2,1H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: FMKKSRVANZLVHX-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-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-hydroxy-1'-[(3-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-{(2R*,3R*)-2-hydroxy-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: 12.560636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7179405
• LogD (pH = 7.4): 2.1507292
• Log P: 4.0409384
• 摩尔折射率: 130.8179 cm^3
• 极化性: 50.905308 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 4.09
• LOG S: -4.72
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6