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

• ChemBase编号: 644295
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)c2cc(O)ccc2)[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)c1cccc(c1)O
• InChI: InChI=1S/C21H23FN2O2/c22-18-7-4-15(5-8-18)11-23-12-16-6-9-19(14-23)24(13-16)21(26)17-2-1-3-20(25)10-17/h1-5,7-8,10,16,19,25H,6,9,11-14H2/t16-,19+/m0/s1
• InChIKey: CVXMYCXZSSKTTH-QFBILLFUSA-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]phenol
• IUPAC传统名: 3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• 别名: 3-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.848475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0823734
• LogD (pH = 7.4): 2.768565
• Log P: 3.019599
• 摩尔折射率: 99.6112 cm^3
• 极化性: 37.81198 Å^3
• 极化表面积: 43.78 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: 2.33
• LOG S: -3.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3