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

• ChemBase编号: 595963
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H]2CN(Cc3c(c(ncc3CO)C)O)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)O)C
• InChI: InChI=1S/C20H31N3O2/c1-14-20(25)19(17(13-24)7-21-14)12-22-8-16-5-6-18(11-22)23(10-16)9-15-3-2-4-15/h7,15-16,18,24-25H,2-6,8-13H2,1H3/t16-,18+/m0/s1
• InChIKey: RIFHGOFOEHVLPM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.247517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8204172
• LogD (pH = 7.4): -0.2959946
• Log P: 0.458958
• 摩尔折射率: 100.2466 cm^3
• 极化性: 39.058765 Å^3
• 极化表面积: 59.83 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: 2
• Log P: 1.42
• LOG S: -1.92
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5