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

• ChemBase编号: 368740
• 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](NC(=O)c3c(OC)cccc3)c3c1cccc3)O)CCN(Cc1n[nH]c(c1)CC(C)C)CC2
• Canonical SMILES: COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C29H36N4O3/c1-19(2)16-20-17-21(32-31-20)18-33-14-12-29(13-15-33)24-10-6-4-8-22(24)26(27(29)34)30-28(35)23-9-5-7-11-25(23)36-3/h4-11,17,19,26-27,34H,12-16,18H2,1-3H3,(H,30,35)(H,31,32)/t26-,27+/m1/s1
• InChIKey: BAEIGLFVSQOMDG-SXOMAYOGSA-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-methoxybenzamide
• 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-methoxybenzamide
• 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-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.628577
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6781374
• LogD (pH = 7.4): 3.2999861
• Log P: 3.6335626
• 摩尔折射率: 142.0469 cm^3
• 极化性: 54.37467 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: 3.86
• LOG S: -5.74
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5