3-chloro-6-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid

• ChemBase编号: 721497
• 分子式: C16H21ClN2O4
• 平均质量: 340.80194
• 单一同位素质量: 340.11898484
• SMILES: n1c(C(=O)O)c(ccc1N1CCC2([C@](C[C@H]2O)(OC)C)CC1)Cl
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)c1ccc(c(n1)C(=O)O)Cl)O
• InChI: InChI=1S/C16H21ClN2O4/c1-15(23-2)9-11(20)16(15)5-7-19(8-6-16)12-4-3-10(17)13(18-12)14(21)22/h3-4,11,20H,5-9H2,1-2H3,(H,21,22)/t11-,15+/m1/s1
• InChIKey: PTFQTMGOSQKMBU-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2075325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2440902
• LogD (pH = 7.4): -1.2265218
• Log P: 0.6466721
• 摩尔折射率: 86.6735 cm^3
• 极化性: 33.173775 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 0.93
• LOG S: -2.48
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3