N-[(2R,3R)-1'-(4-methoxybenzoyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 472170
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ncccc1)CCN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC2(CC1)[C@@H](OCc1ccccn1)[C@@H](c1c2cccc1)NC(=O)C
• InChI: InChI=1S/C29H31N3O4/c1-20(33)31-26-24-8-3-4-9-25(24)29(27(26)36-19-22-7-5-6-16-30-22)14-17-32(18-15-29)28(34)21-10-12-23(35-2)13-11-21/h3-13,16,26-27H,14-15,17-19H2,1-2H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: WZYICOKPGXISBH-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(4-methoxybenzoyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(4-methoxybenzoyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-(4-methoxybenzoyl)-2-(2-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.035581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5199165
• LogD (pH = 7.4): 2.527951
• Log P: 2.5280554
• 摩尔折射率: 136.4017 cm^3
• 极化性: 52.815426 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: 2.19
• LOG S: -5.52
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5