7-(cyclobutylmethyl)-2-(1-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 473693
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nn(cc1)C)C(=O)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H26N4O2/c1-20-10-6-15(19-20)16(23)22-11-8-18(13-22)7-3-9-21(17(18)24)12-14-4-2-5-14/h6,10,14H,2-5,7-9,11-13H2,1H3
• InChIKey: UFOUJEIQAFNZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(1-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(1-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): 1.2620009
• LogD (pH = 7.4): 1.2620035
• Log P: 1.2620037
• 摩尔折射率: 102.6171 cm^3
• 极化性: 34.730858 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.68
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3