N-[(2R,3R)-1'-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 568538
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)/C=C/c1cn(nc1)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C28H31N5O3/c1-20(34)31-26-23-5-3-4-6-24(23)28(27(26)36-19-21-9-13-29-14-10-21)11-15-33(16-12-28)25(35)8-7-22-17-30-32(2)18-22/h3-10,13-14,17-18,26-27H,11-12,15-16,19H2,1-2H3,(H,31,34)/b8-7+/t26-,27+/m1/s1
• InChIKey: GFMPXKVFNNWAPJ-IEXUEGODSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.160299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4328748
• LogD (pH = 7.4): 1.5358399
• Log P: 1.5373725
• 摩尔折射率: 149.1098 cm^3
• 极化性: 52.601185 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.76
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6