2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 381807
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O2/c1-27-21-9-23-18(8-20(21)26)13-25-12-16-4-7-19(25)14-24(11-16)10-15-2-5-17(22)6-3-15/h2-3,5-6,8-9,16,19H,4,7,10-14H2,1H3,(H,23,26)/t16-,19+/m0/s1
• InChIKey: AYZBLVHSNRWFCN-QFBILLFUSA-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]nonan-6-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-5-methoxy-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.46994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06533763
• LogD (pH = 7.4): 1.7686282
• Log P: 2.6015863
• 摩尔折射率: 103.0662 cm^3
• 极化性: 39.96483 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -1.1
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5