7-[(3-methylphenyl)methyl]-2-[2-(1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 724630
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)Cn2nccc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)Cn1cccn1
• InChI: InChI=1S/C21H26N4O2/c1-17-5-2-6-18(13-17)14-23-10-3-7-21(20(23)27)8-12-24(16-21)19(26)15-25-11-4-9-22-25/h2,4-6,9,11,13H,3,7-8,10,12,14-16H2,1H3
• InChIKey: LQMCCQQMTXKZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-[2-(1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-[2-(pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(1H-pyrazol-1-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7091898
• LogD (pH = 7.4): 1.7093009
• Log P: 1.7093023
• 摩尔折射率: 114.9283 cm^3
• 极化性: 39.711464 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4