1-methyl-4-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 764332
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H27N5O3S/c1-3-10-21-15(5-8-18-21)25(23,24)20-12-11-19(2)16(13-20)6-4-14(22)17-9-7-16/h5,8H,3-4,6-7,9-13H2,1-2H3,(H,17,22)
• InChIKey: GSFUHIXEPBGOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(2-propylpyrazol-3-ylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.822139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.970927
• LogD (pH = 7.4): -0.5902516
• Log P: -0.437409
• 摩尔折射率: 106.2028 cm^3
• 极化性: 37.62765 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3