(1S,5R)-6-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 737922
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C14H24N4O2S/c1-4-17-11(2)14(7-15-17)21(19,20)18-9-12-5-6-13(18)10-16(3)8-12/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: PPHXXQDNCHDICW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7281992
• LogD (pH = 7.4): -0.030506156
• Log P: 0.42806378
• 摩尔折射率: 94.6825 cm^3
• 极化性: 32.61764 Å^3
• 极化表面积: 58.44 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: 1.6
• LOG S: -1.84
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2