4-chloro-1-methyl-3-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-1H-indazole

• ChemBase编号: 727844
• 分子式: C17H23ClN4
• 平均质量: 318.84432
• 单一同位素质量: 318.16112444
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H23ClN4/c1-20-12-6-7-13(20)10-22(9-8-12)11-15-17-14(18)4-3-5-16(17)21(2)19-15/h3-5,12-13H,6-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: CBRYGSSAFLWKDG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9500008
• LogD (pH = 7.4): 0.24647945
• Log P: 2.4793081
• 摩尔折射率: 101.9113 cm^3
• 极化性: 36.455963 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.57
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 2