N-[(2R,3R)-1'-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 445039
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cc(c(cc1)O)OC)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1ccc(c(c1)OC)O)cccc2
• InChI: InChI=1S/C28H32N2O4S/c1-33-24-16-19(9-10-23(24)31)18-30-13-11-28(12-14-30)22-8-4-3-7-21(22)26(27(28)34-2)29-25(32)17-20-6-5-15-35-20/h3-10,15-16,26-27,31H,11-14,17-18H2,1-2H3,(H,29,32)/t26-,27+/m1/s1
• InChIKey: WLJGWTCNMXDODB-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-1'-(4-hydroxy-3-methoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.941005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2774026
• LogD (pH = 7.4): 3.045466
• Log P: 3.8933508
• 摩尔折射率: 137.7318 cm^3
• 极化性: 53.50693 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.37
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5