(1R,3S)-7-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 756875
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(Cc1ncc(c(c1)O)OC)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1ncc(c(c1)O)OC)O
• InChI: InChI=1S/C16H24N2O4/c1-21-13-9-17-11(7-12(13)19)10-18-5-3-16(4-6-18)14(20)8-15(16)22-2/h7,9,14-15,20H,3-6,8,10H2,1-2H3,(H,17,19)/t14-,15+/m1/s1
• InChIKey: NPDOJLSVIZFWIL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 10.409923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.335642
• LogD (pH = 7.4): -0.22770323
• Log P: -0.15580906
• 摩尔折射率: 82.0688 cm^3
• 极化性: 32.37237 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.05
• LOG S: 0.51
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4