N-[(2R,3R)-1'-(3,5-difluorobenzoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 368026
• 分子式: C28H27F2N3O3
• 平均质量: 491.5290864
• 单一同位素质量: 491.20204818
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C28H27F2N3O3/c1-18(34)32-25-23-4-2-3-5-24(23)28(26(25)36-17-19-6-10-31-11-7-19)8-12-33(13-9-28)27(35)20-14-21(29)16-22(30)15-20/h2-7,10-11,14-16,25-26H,8-9,12-13,17H2,1H3,(H,32,34)/t25-,26+/m1/s1
• InChIKey: FRCJDFKAOKDVJA-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(3,5-difluorobenzoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(3,5-difluorobenzoyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-(3,5-difluorobenzoyl)-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.845855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.785231
• LogD (pH = 7.4): 2.8881264
• Log P: 2.8896587
• 摩尔折射率: 130.8935 cm^3
• 极化性: 49.65936 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.11
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5