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

• ChemBase编号: 721366
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)c2c(c(O)ccc2)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)c1cccc(c1O)O
• InChI: InChI=1S/C21H23FN2O3/c22-16-7-4-14(5-8-16)10-23-11-15-6-9-17(13-23)24(12-15)21(27)18-2-1-3-19(25)20(18)26/h1-5,7-8,15,17,25-26H,6,9-13H2/t15-,17+/m0/s1
• InChIKey: XELBOUNTDNRBAX-DOTOQJQBSA-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]benzene-1,2-diol
• IUPAC传统名: 3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzene-1,2-diol
• 别名: 3-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,2-benzenediol

理论计算性质

JChem

• Acid pKa: 8.390084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5069013
• LogD (pH = 7.4): 3.1266038
• Log P: 3.2682445
• 摩尔折射率: 101.5921 cm^3
• 极化性: 38.43989 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 2.47
• LOG S: -3.43
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3