4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 677579
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(Cc2c(c(ncc2CO)C)O)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: OCc1cnc(c(c1CN1[C@H]2CCNC[C@@H]1CC2)O)C
• InChI: InChI=1S/C15H23N3O2/c1-10-15(20)14(11(9-19)6-17-10)8-18-12-2-3-13(18)7-16-5-4-12/h6,12-13,16,19-20H,2-5,7-9H2,1H3/t12-,13+/m1/s1
• InChIKey: ANUBYYPQRWENHL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylmethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.275434
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.1117992
• LogD (pH = 7.4): -2.061806
• Log P: -1.0078802
• 摩尔折射率: 78.3343 cm^3
• 极化性: 30.58017 Å^3
• 极化表面积: 68.62 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: 3
• Log P: 0.29
• LOG S: -0.46
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3