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

• ChemBase编号: 843293
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)c2c(cc(nc2)O)O)[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)c1cnc(cc1O)O
• InChI: InChI=1S/C20H22FN3O3/c21-15-4-1-13(2-5-15)9-23-10-14-3-6-16(12-23)24(11-14)20(27)17-8-22-19(26)7-18(17)25/h1-2,4-5,7-8,14,16H,3,6,9-12H2,(H2,22,25,26)/t14-,16+/m0/s1
• InChIKey: VGNSJEOUQPTKEH-GOEBONIOSA-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]pyridine-2,4-diol
• IUPAC传统名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2,4-diol
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.844103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7792771
• LogD (pH = 7.4): 2.471532
• Log P: 2.7301466
• 摩尔折射率: 99.7487 cm^3
• 极化性: 37.572094 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.57
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3