(1S,5R)-3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 466808
• 分子式: C13H19ClN4O3S
• 平均质量: 346.83296
• 单一同位素质量: 346.08663917
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H19ClN4O3S/c1-8-11(12(14)17(3)15-8)22(20,21)18-6-9-4-5-10(7-18)16(2)13(9)19/h9-10H,4-7H2,1-3H3/t9-,10+/m0/s1
• InChIKey: FCALHMNTTQNALX-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33743432
• LogD (pH = 7.4): -0.3374162
• Log P: -0.33741596
• 摩尔折射率: 93.8548 cm^3
• 极化性: 32.538467 Å^3
• 极化表面积: 75.51 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: 0.79
• LOG S: -2.4
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1