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

• ChemBase编号: 424447
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1n[nH]c(c1)CC(C)C)CC2
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C29H36N4O3/c1-20(2)16-21-17-22(32-31-21)18-33-14-12-29(13-15-33)25-11-7-6-10-24(25)27(28(29)35)30-26(34)19-36-23-8-4-3-5-9-23/h3-11,17,20,27-28,35H,12-16,18-19H2,1-2H3,(H,30,34)(H,31,32)/t27-,28+/m1/s1
• InChIKey: YVNKGCDYVQNECL-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.48537
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4985265
• LogD (pH = 7.4): 3.1203763
• Log P: 3.4539628
• 摩尔折射率: 140.8753 cm^3
• 极化性: 54.59278 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: 3.82
• LOG S: -4.88
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7