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

• ChemBase编号: 356560
• 分子式: C28H28FN3O3
• 平均质量: 473.5386232
• 单一同位素质量: 473.21146999
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)Cc1c(F)cccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)Cc1ccccc1F)cccc2
• InChI: InChI=1S/C28H28FN3O3/c1-35-26-25(31-27(34)23-12-6-7-15-30-23)20-9-3-4-10-21(20)28(26)13-16-32(17-14-28)24(33)18-19-8-2-5-11-22(19)29/h2-12,15,25-26H,13-14,16-18H2,1H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: ULIYRLQDVNUYKD-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.486271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.242657
• LogD (pH = 7.4): 3.2426705
• Log P: 3.2426739
• 摩尔折射率: 130.4144 cm^3
• 极化性: 49.96974 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: 4.82
• LOG S: -6.06
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4