7-(cyclopropylmethyl)-2-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 398118
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H26N4O3S/c1-2-20-12-15(10-18-20)25(23,24)21-9-7-17(13-21)6-3-8-19(16(17)22)11-14-4-5-14/h10,12,14H,2-9,11,13H2,1H3
• InChIKey: YFZVGTUIXKWNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1-ethylpyrazol-4-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1-ethyl-1H-pyrazol-4-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): 0.5437793
• LogD (pH = 7.4): 0.543783
• Log P: 0.54378307
• 摩尔折射率: 106.2162 cm^3
• 极化性: 37.21111 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: 1.41
• LOG S: -3.08
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4