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

• ChemBase编号: 650768
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H28N4O2/c1-13(24)22-10-14-6-7-15(12-22)23(11-14)19(25)9-8-18-16-4-2-3-5-17(16)20-21-18/h14-15H,2-12H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: TVJUHYQUUVIMOW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7343255
• LogD (pH = 7.4): 0.73451775
• Log P: 0.7345202
• 摩尔折射率: 96.5022 cm^3
• 极化性: 36.69228 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.28
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3