4-chloro-3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1H-indazole

• ChemBase编号: 603487
• 分子式: C17H23ClN4O2S
• 平均质量: 382.90812
• 单一同位素质量: 382.12302468
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nn(c4c3c(Cl)ccc4)C)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1cccc2c1c(CN1C[C@H]3CC[C@@H]1CN(C3)S(=O)(=O)C)nn2C
• InChI: InChI=1S/C17H23ClN4O2S/c1-20-16-5-3-4-14(18)17(16)15(19-20)11-21-8-12-6-7-13(21)10-22(9-12)25(2,23)24/h3-5,12-13H,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: PSBYPXFNUXPKOO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methylindazole
• 别名: 4-chloro-1-methyl-3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22353183
• LogD (pH = 7.4): 1.1434004
• Log P: 1.186036
• 摩尔折射率: 109.8581 cm^3
• 极化性: 40.24018 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: 2.32
• LOG S: -2.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2