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

• ChemBase编号: 652460
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)c2ncccc2O)[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)c1ncccc1O
• InChI: InChI=1S/C20H22FN3O2/c21-16-6-3-14(4-7-16)10-23-11-15-5-8-17(13-23)24(12-15)20(26)19-18(25)2-1-9-22-19/h1-4,6-7,9,15,17,25H,5,8,10-13H2/t15-,17+/m0/s1
• InChIKey: GQLJUQQRXLWMNO-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1542163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1459638
• LogD (pH = 7.4): 2.5221002
• Log P: 2.419213
• 摩尔折射率: 97.0823 cm^3
• 极化性: 36.940968 Å^3
• 极化表面积: 56.67 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: 2.45
• LOG S: -3.88
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3