(1R,6S)-3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 478807
• 分子式: C13H21ClN4O2S
• 平均质量: 332.84944
• 单一同位素质量: 332.10737461
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H21ClN4O2S/c1-9-12(13(14)17(3)15-9)21(19,20)18-7-6-10-4-5-11(8-18)16(10)2/h10-11H,4-8H2,1-3H3/t10-,11+/m0/s1
• InChIKey: YNEBXKHGZCADJH-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8425591
• LogD (pH = 7.4): -0.13765197
• Log P: 0.3373252
• 摩尔折射率: 94.107 cm^3
• 极化性: 32.76685 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1