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

• ChemBase编号: 382342
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)CC1CCCC1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)CC1CCCC1
• InChI: InChI=1S/C28H35N3O3/c1-20(32)30-26-23-8-4-5-9-24(23)28(27(26)34-19-22-10-14-29-15-11-22)12-16-31(17-13-28)25(33)18-21-6-2-3-7-21/h4-5,8-11,14-15,21,26-27H,2-3,6-7,12-13,16-19H2,1H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: PWIKHQONJGYAKK-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.150172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5031872
• LogD (pH = 7.4): 2.6060839
• Log P: 2.6076155
• 摩尔折射率: 130.9665 cm^3
• 极化性: 51.240505 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.16
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6