3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 625835
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)n[nH]c2c1CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22(21-19-8-4-5-9-20(19)23-24-21)26-14-17-10-11-18(26)15-25(13-17)12-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: LCCZPXOJFUIORL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.936987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64020646
• LogD (pH = 7.4): 2.413719
• Log P: 3.3192992
• 摩尔折射率: 108.243 cm^3
• 极化性: 40.852554 Å^3
• 极化表面积: 52.23 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: 2.21
• LOG S: -3.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3