3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase编号: 680660
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)n[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C22H23FN4O/c23-17-8-5-15(6-9-17)11-26-12-16-7-10-18(14-26)27(13-16)22(28)21-19-3-1-2-4-20(19)24-25-21/h1-6,8-9,16,18H,7,10-14H2,(H,24,25)/t16-,18+/m0/s1
• InChIKey: OJFLIXBLGDJXEL-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1941595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0955594
• LogD (pH = 7.4): 2.796501
• Log P: 3.2645311
• 摩尔折射率: 107.2734 cm^3
• 极化性: 41.526077 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: 2.08
• LOG S: -3.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3