N-[(2R,3R)-1'-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 341122
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ccncc2)CC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCc1ccncc1)NC(=O)C)C
• InChI: InChI=1S/C28H33N5O3/c1-4-21-17-24(32(3)31-21)27(35)33-15-11-28(12-16-33)23-8-6-5-7-22(23)25(30-19(2)34)26(28)36-18-20-9-13-29-14-10-20/h5-10,13-14,17,25-26H,4,11-12,15-16,18H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: OZDAQGQBUBNHCI-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(5-ethyl-2-methylpyrazole-3-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.884155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6795001
• LogD (pH = 7.4): 1.7824886
• Log P: 1.784022
• 摩尔折射率: 148.46 cm^3
• 极化性: 52.483646 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: 1.4
• LOG S: -5.97
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5