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

• ChemBase编号: 465862
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: O=C1N[C@H]2CC[C@@H]1CN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H19ClN4O/c1-20-14-4-2-3-12(17)15(14)13(19-20)9-21-7-10-5-6-11(8-21)18-16(10)22/h2-4,10-11H,5-9H2,1H3,(H,18,22)/t10-,11+/m1/s1
• InChIKey: SLABFSZAAFTBPP-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.550635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27350336
• LogD (pH = 7.4): 1.3003507
• Log P: 1.5808908
• 摩尔折射率: 96.7624 cm^3
• 极化性: 34.285374 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.83
• LOG S: -2.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2