N-[(2R,3R)-1'-[2-(2,6-difluorophenyl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 392405
• 分子式: C28H27F2N3O3
• 平均质量: 491.5290864
• 单一同位素质量: 491.20204818
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)Cc1c(F)cccc1F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)Cc1c(F)cccc1F)cccc2
• InChI: InChI=1S/C28H27F2N3O3/c1-36-26-25(32-27(35)18-9-13-31-14-10-18)19-5-2-3-6-21(19)28(26)11-15-33(16-12-28)24(34)17-20-22(29)7-4-8-23(20)30/h2-10,13-14,25-26H,11-12,15-17H2,1H3,(H,32,35)/t25-,26+/m1/s1
• InChIKey: FPRCEXCHBRQPHY-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(2,6-difluorophenyl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(2,6-difluorophenyl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(2,6-difluorophenyl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.630687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.996501
• LogD (pH = 7.4): 2.999487
• Log P: 2.9995253
• 摩尔折射率: 131.0028 cm^3
• 极化性: 49.663464 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: 4.61
• LOG S: -5.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4