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

• ChemBase编号: 445477
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ncccc1)CCN(C(=O)CCc1sccc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)CCc1cccs1
• InChI: InChI=1S/C28H31N3O3S/c1-20(32)30-26-23-9-2-3-10-24(23)28(27(26)34-19-21-7-4-5-15-29-21)13-16-31(17-14-28)25(33)12-11-22-8-6-18-35-22/h2-10,15,18,26-27H,11-14,16-17,19H2,1H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: VXQRJHNSBBVGSP-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.188423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0152032
• LogD (pH = 7.4): 3.023238
• Log P: 3.0233421
• 摩尔折射率: 135.6348 cm^3
• 极化性: 52.851624 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.76
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7