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

• ChemBase编号: 411830
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)Cn2nc(cc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)Cn1ccc(n1)C
• InChI: InChI=1S/C19H28N4O2/c1-15-6-10-23(20-15)13-17(24)22-11-8-19(14-22)7-3-9-21(18(19)25)12-16-4-2-5-16/h6,10,16H,2-5,7-9,11-14H2,1H3
• InChIKey: VDDTZUQUGNHDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): 0.82703686
• LogD (pH = 7.4): 0.8279127
• Log P: 0.82792383
• 摩尔折射率: 106.409 cm^3
• 极化性: 36.76867 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4