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

• ChemBase编号: 378259
• 分子式: C26H29F3N2O4
• 平均质量: 490.5146696
• 单一同位素质量: 490.20794208
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)CCC(F)(F)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)CCC(F)(F)F)cccc2
• InChI: InChI=1S/C26H29F3N2O4/c1-34-24-23(30-21(32)17-35-18-7-3-2-4-8-18)19-9-5-6-10-20(19)25(24)13-15-31(16-14-25)22(33)11-12-26(27,28)29/h2-10,23-24H,11-17H2,1H3,(H,30,32)/t23-,24+/m1/s1
• InChIKey: HDLOJBCZDDYCJS-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.669154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0954492
• LogD (pH = 7.4): 3.0954473
• Log P: 3.0954494
• 摩尔折射率: 123.3078 cm^3
• 极化性: 47.264763 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.43
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6