N-[(2R,3R)-2-methoxy-1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 454408
• 分子式: C28H36N4O2S
• 平均质量: 492.67604
• 单一同位素质量: 492.25589741
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1n[nH]c(c1)CC(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1n[nH]c(c1)CC(C)C)cccc2
• InChI: InChI=1S/C28H36N4O2S/c1-19(2)15-20-16-21(31-30-20)18-32-12-10-28(11-13-32)24-9-5-4-8-23(24)26(27(28)34-3)29-25(33)17-22-7-6-14-35-22/h4-9,14,16,19,26-27H,10-13,15,17-18H2,1-3H3,(H,29,33)(H,30,31)/t26-,27+/m1/s1
• InChIKey: PQQYCXFBDRKGMU-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-{(2R*,3R*)-1'-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.952518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9728601
• LogD (pH = 7.4): 3.720041
• Log P: 4.327407
• 摩尔折射率: 141.2762 cm^3
• 极化性: 54.477875 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.28
• LOG S: -6.15
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6