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

• ChemBase编号: 609650
• 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)CN1[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H23ClN4/c1-20-9-8-12-6-7-13(10-20)22(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+/m1/s1
• InChIKey: DNXLNEPEAVWYOS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-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): -1.3629603
• LogD (pH = 7.4): 0.271391
• Log P: 2.4793081
• 摩尔折射率: 101.9113 cm^3
• 极化性: 36.45596 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