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

• ChemBase编号: 336414
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)CCOc1ccccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)CCOc1ccccc1)cccc2
• InChI: InChI=1S/C29H31N3O4/c1-35-27-26(31-28(34)21-11-16-30-17-12-21)23-9-5-6-10-24(23)29(27)14-18-32(19-15-29)25(33)13-20-36-22-7-3-2-4-8-22/h2-12,16-17,26-27H,13-15,18-20H2,1H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: CWUIUJPAJDBQPJ-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6306734
• LogD (pH = 7.4): 2.6336596
• Log P: 2.633698
• 摩尔折射率: 136.5096 cm^3
• 极化性: 52.82315 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.39
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6