3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 627513
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC2(CC1)CCN(C(=O)CC2)C
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C17H28N4O3S/c1-4-21-14(2)15(13-18-21)25(23,24)20-11-8-17(9-12-20)6-5-16(22)19(3)10-7-17/h13H,4-12H2,1-3H3
• InChIKey: YVONTPASGLTKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18405242
• LogD (pH = 7.4): 0.18406247
• Log P: 0.1840626
• 摩尔折射率: 108.7281 cm^3
• 极化性: 37.851593 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.84
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2