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

• ChemBase编号: 546468
• 分子式: C27H30N2O2S
• 平均质量: 446.6043
• 单一同位素质量: 446.20279921
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(Cc1sccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1cccs1)cccc2
• InChI: InChI=1S/C27H30N2O2S/c1-31-26-25(28-24(30)18-20-8-3-2-4-9-20)22-11-5-6-12-23(22)27(26)13-15-29(16-14-27)19-21-10-7-17-32-21/h2-12,17,25-26H,13-16,18-19H2,1H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: GJIDUGYLPVRXBE-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2112803
• LogD (pH = 7.4): 2.718343
• Log P: 4.4880795
• 摩尔折射率: 129.2877 cm^3
• 极化性: 50.390495 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5