N-[(2R,3R)-1'-(3,5-difluorobenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 349253
• 分子式: C27H25F2N3O3
• 平均质量: 477.5025064
• 单一同位素质量: 477.18639812
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1cc(F)cc(c1)F)cccc2
• InChI: InChI=1S/C27H25F2N3O3/c1-35-24-23(31-25(33)17-6-10-30-11-7-17)21-4-2-3-5-22(21)27(24)8-12-32(13-9-27)26(34)18-14-19(28)16-20(29)15-18/h2-7,10-11,14-16,23-24H,8-9,12-13H2,1H3,(H,31,33)/t23-,24+/m1/s1
• InChIKey: LVQLAPNHGWYFQU-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(3,5-difluorobenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(3,5-difluorobenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-[(2R*,3R*)-1'-(3,5-difluorobenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.537785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0163355
• LogD (pH = 7.4): 3.0193214
• Log P: 3.01936
• 摩尔折射率: 126.9514 cm^3
• 极化性: 47.62346 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.41
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3