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

• ChemBase编号: 772620
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)c1sccc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C26H27N3O3S/c1-18(30)28-23-20-5-2-3-6-21(20)26(24(23)32-17-19-8-12-27-13-9-19)10-14-29(15-11-26)25(31)22-7-4-16-33-22/h2-9,12-13,16,23-24H,10-11,14-15,17H2,1H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: XQVZGSAZXBNWLJ-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.905307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4127085
• LogD (pH = 7.4): 2.515604
• Log P: 2.517136
• 摩尔折射率: 127.3506 cm^3
• 极化性: 48.973946 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5