4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 597734
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C16H27N5O3S/c1-4-20-12-14(11-17-20)25(23,24)21-10-9-19(3)16(13-21)6-5-15(22)18(2)8-7-16/h11-12H,4-10,13H2,1-3H3
• InChIKey: CFGCMPUFZJUTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1-ethylpyrazol-4-ylsulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2035532
• LogD (pH = 7.4): -0.9361658
• Log P: -0.8255463
• 摩尔折射率: 107.3222 cm^3
• 极化性: 37.624416 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 0.83
• LOG S: -2.6
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 2