2-methoxy-N-[(2R,3R)-1'-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 427500
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1cn(nc1)C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1cnn(c1)C)cccc2
• InChI: InChI=1S/C24H32N4O3/c1-4-13-31-23-22(26-21(29)17-30-3)19-7-5-6-8-20(19)24(23)9-11-28(12-10-24)16-18-14-25-27(2)15-18/h4-8,14-15,22-23H,1,9-13,16-17H2,2-3H3,(H,26,29)/t22-,23+/m1/s1
• InChIKey: ZHOAELNJESRAMC-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.680608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0456077
• LogD (pH = 7.4): 0.7217684
• Log P: 1.7258468
• 摩尔折射率: 132.1954 cm^3
• 极化性: 46.6841 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.28
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7