N-[(2R,3R)-2-ethoxy-1'-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 351473
• 分子式: C26H31F3N2O2
• 平均质量: 460.5317496
• 单一同位素质量: 460.2337629
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cccc(c1)C(F)(F)F)cccc2
• InChI: InChI=1S/C26H31F3N2O2/c1-3-22(32)30-23-20-10-5-6-11-21(20)25(24(23)33-4-2)12-14-31(15-13-25)17-18-8-7-9-19(16-18)26(27,28)29/h5-11,16,23-24H,3-4,12-15,17H2,1-2H3,(H,30,32)/t23-,24+/m1/s1
• InChIKey: PPHJXMJXIQBGLX-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[3-(trifluoromethyl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.439977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9770594
• LogD (pH = 7.4): 3.749812
• Log P: 4.6760507
• 摩尔折射率: 123.0251 cm^3
• 极化性: 46.77225 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3