N-[(2R,3R)-2-methoxy-1'-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 356970
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)Cn1nc(cc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)Cn1ccc(n1)C)cccc2
• InChI: InChI=1S/C28H32N4O4/c1-20-12-15-32(30-20)18-25(34)31-16-13-28(14-17-31)23-11-7-6-10-22(23)26(27(28)35-2)29-24(33)19-36-21-8-4-3-5-9-21/h3-12,15,26-27H,13-14,16-19H2,1-2H3,(H,29,33)/t26-,27+/m1/s1
• InChIKey: HQFZVLCXHAOFLF-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9931027
• LogD (pH = 7.4): 1.9939744
• Log P: 1.9939884
• 摩尔折射率: 146.2904 cm^3
• 极化性: 52.513073 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.19
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6