3-chloro-6-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 419257
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: n1c(C(=O)O)c(ccc1N1C[C@H]([C@@H](C1)CCC)NC(=O)C)Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C15H20ClN3O3/c1-3-4-10-7-19(8-12(10)17-9(2)20)13-6-5-11(16)14(18-13)15(21)22/h5-6,10,12H,3-4,7-8H2,1-2H3,(H,17,20)(H,21,22)/t10-,12-/m1/s1
• InChIKey: SAMFNYIYAAIGME-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-[(3S*,4R*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]-3-chloro-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2077869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77972484
• LogD (pH = 7.4): -0.69674224
• Log P: 1.1933265
• 摩尔折射率: 83.9108 cm^3
• 极化性: 31.938847 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.17
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5