2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 591596
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c(C(=O)O)ccc(n1)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-11-3-6-14(17(22)23)15(18-11)19-9-12-4-5-13(10-19)20(16(12)21)7-8-24-2/h3,6,12-13H,4-5,7-10H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: WQPQMPGPIRKEPD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6495283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1675848
• LogD (pH = 7.4): -1.5624375
• Log P: -1.160983
• 摩尔折射率: 89.0791 cm^3
• 极化性: 33.591118 Å^3
• 极化表面积: 82.97 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: 0.13
• LOG S: -3.05
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5