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

• ChemBase编号: 840699
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nn(cc1)CC)C(=O)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H28N4O2/c1-2-23-11-7-16(20-23)17(24)22-12-9-19(14-22)8-4-10-21(18(19)25)13-15-5-3-6-15/h7,11,15H,2-6,8-10,12-14H2,1H3
• InChIKey: GCXRFVNYDZQDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(1-ethyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(1-ethylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(1-ethyl-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): 1.618809
• LogD (pH = 7.4): 1.6188115
• Log P: 1.6188116
• 摩尔折射率: 107.3657 cm^3
• 极化性: 36.56623 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: 0.25
• LOG S: -3.23
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4