2-(3-methyl-1H-pyrazol-1-yl)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 335895
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: n1(nc(cc1)C)CC(=O)NCC1OC2(CCN(C(=O)Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCC1CCC2(O1)CCN(CC2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O3/c1-18-8-12-27(25-18)17-21(28)24-16-20-7-9-23(30-20)10-13-26(14-11-23)22(29)15-19-5-3-2-4-6-19/h2-6,8,12,20H,7,9-11,13-17H2,1H3,(H,24,28)
• InChIKey: JYHIUZVKLSGVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(3-methyl-1H-pyrazol-1-yl)-N-{[8-(phenylacetyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.083224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8567049
• LogD (pH = 7.4): 0.85757965
• Log P: 0.85759085
• 摩尔折射率: 124.9449 cm^3
• 极化性: 44.091873 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.45
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6