5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 684969
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C21H22FN5O/c22-17-5-1-14(2-6-17)10-26-11-15-3-7-18(13-26)27(12-15)21(28)16-4-8-19-20(9-16)24-25-23-19/h1-2,4-6,8-9,15,18H,3,7,10-13H2,(H,23,24,25)/t15-,18+/m0/s1
• InChIKey: NHPYADRZRLIQAL-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.305729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7763591
• LogD (pH = 7.4): 2.3973465
• Log P: 2.528901
• 摩尔折射率: 105.6304 cm^3
• 极化性: 40.64813 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.88
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3