7-(cyclobutylmethyl)-2-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 420653
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H28N4O3S/c1-2-22-16(7-10-19-22)26(24,25)21-12-9-18(14-21)8-4-11-20(17(18)23)13-15-5-3-6-15/h7,10,15H,2-6,8-9,11-14H2,1H3
• InChIKey: IFRJNQFRHYFBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(2-ethylpyrazol-3-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0776391
• LogD (pH = 7.4): 1.0776427
• Log P: 1.0776427
• 摩尔折射率: 110.0705 cm^3
• 极化性: 39.045998 Å^3
• 极化表面积: 75.51 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: 1.37
• LOG S: -3.14
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4