1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase编号: 633051
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cn3nc4c(c3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(16-26-14-19-8-4-5-9-21(19)24-26)27-13-17-10-11-20(27)15-25(12-17)23(29)18-6-2-1-3-7-18/h1-9,14,17,20H,10-13,15-16H2/t17-,20+/m0/s1
• InChIKey: ZYLRNDXXXYMWJR-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2H-indazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(indazol-2-yl)ethanone
• 别名: 2-{2-[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.393085
• LogD (pH = 7.4): 2.3931
• Log P: 2.3931003
• 摩尔折射率: 121.553 cm^3
• 极化性: 43.398914 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.27
• LOG S: -3.97
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3