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

• ChemBase编号: 338315
• 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)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)Cc1cc(OC)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)Cc1cccc(c1)OC)cccc2
• InChI: InChI=1S/C29H31N3O4/c1-35-21-9-7-8-20(18-21)19-25(33)32-16-13-29(14-17-32)23-11-4-3-10-22(23)26(27(29)36-2)31-28(34)24-12-5-6-15-30-24/h3-12,15,18,26-27H,13-14,16-17,19H2,1-2H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: FPLZZXHMHXMYGX-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.580442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9422839
• LogD (pH = 7.4): 2.942298
• Log P: 2.9423006
• 摩尔折射率: 136.6612 cm^3
• 极化性: 52.82496 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.64
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4