(3S,4S)-4-propyl-1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 580795
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)CCCn1nccc1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)CCCn1cccn1
• InChI: InChI=1S/C14H23N3O2/c1-2-5-12-10-16(11-13(12)14(18)19)7-4-9-17-8-3-6-15-17/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: BJXHNJLHTNEXED-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-[3-(pyrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-[3-(1H-pyrazol-1-yl)propyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4494092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.215719
• LogD (pH = 7.4): -1.2128569
• Log P: -1.2127264
• Molar Refractivity: 85.1464 cm^3
• Polarizability: 28.630482 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -4.87
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7