3-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 480465
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C15H25N5O3S/c1-3-19-12-13(11-17-19)24(22,23)20-9-5-15(6-10-20)14(21)16-7-4-8-18(15)2/h11-12H,3-10H2,1-2H3,(H,16,21)
• InChIKey: SRYJSIFDXWENJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(1-ethylpyrazol-4-ylsulfonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.357097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5121999
• LogD (pH = 7.4): -1.2574011
• Log P: -1.1505984
• 摩尔折射率: 102.8521 cm^3
• 极化性: 35.793957 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.13
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2