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

• ChemBase编号: 356756
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H26N4O3S/c1-2-21-15(6-9-18-21)25(23,24)20-11-8-17(13-20)7-3-10-19(16(17)22)12-14-4-5-14/h6,9,14H,2-5,7-8,10-13H2,1H3
• InChIKey: WDPZBUKFJMWCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-ethylpyrazol-3-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): 0.63307047
• LogD (pH = 7.4): 0.633074
• Log P: 0.63307405
• 摩尔折射率: 105.4695 cm^3
• 极化性: 37.214355 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: 0.81
• LOG S: -2.56
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4