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

• ChemBase编号: 341379
• 分子式: C28H30N2O4S
• 平均质量: 490.6138
• 单一同位素质量: 490.19262845
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)Cc1cscc1)cccc2
• InChI: InChI=1S/C28H30N2O4S/c1-33-27-26(29-24(31)18-34-21-7-3-2-4-8-21)22-9-5-6-10-23(22)28(27)12-14-30(15-13-28)25(32)17-20-11-16-35-19-20/h2-11,16,19,26-27H,12-15,17-18H2,1H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: NTUIRQMRIOHXKA-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.518733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.374965
• LogD (pH = 7.4): 3.374962
• Log P: 3.374965
• 摩尔折射率: 135.1243 cm^3
• 极化性: 52.589794 Å^3
• 极化表面积: 67.87 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: 4.82
• LOG S: -5.52
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6