2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 633256
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C(C)C)C
• InChI: InChI=1S/C17H28N4O3S/c1-5-21-15(11-14(4)18-21)25(23,24)19-10-8-17(12-19)7-6-9-20(13(2)3)16(17)22/h11,13H,5-10,12H2,1-4H3
• InChIKey: MQJJGMISQCIHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-7-isopropyl-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): 0.75723004
• LogD (pH = 7.4): 0.75724965
• Log P: 0.75724995
• 摩尔折射率: 107.2864 cm^3
• 极化性: 37.852726 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3