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

• ChemBase编号: 487109
• 分子式: C27H30N2O3S
• 平均质量: 462.6037
• 单一同位素质量: 462.19771383
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1c(O)cccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1ccccc1O)cccc2
• InChI: InChI=1S/C27H30N2O3S/c1-32-26-25(28-24(31)17-20-8-6-16-33-20)21-9-3-4-10-22(21)27(26)12-14-29(15-13-27)18-19-7-2-5-11-23(19)30/h2-11,16,25-26,30H,12-15,17-18H2,1H3,(H,28,31)/t25-,26+/m1/s1
• InChIKey: CWRHNVJFJSKJHY-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.314307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81984717
• LogD (pH = 7.4): 2.1183052
• Log P: 2.9637032
• 摩尔折射率: 131.2686 cm^3
• 极化性: 50.986362 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: 3.51
• LOG S: -5.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5