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

• ChemBase编号: 442747
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)c(C(=O)O)ccc(n1)C
• Canonical SMILES: Cc1ccc(c(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-12-5-8-16(19(24)25)17(20-12)21-10-14-6-7-15(11-21)22(18(14)23)9-13-3-2-4-13/h5,8,13-15H,2-4,6-7,9-11H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: MJBLTHXQXFBHOJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.649819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10453626
• LogD (pH = 7.4): -0.29031608
• Log P: 0.11113713
• 摩尔折射率: 94.5786 cm^3
• 极化性: 35.813976 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.05
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4