(3S,4S)-1-(piperidine-1-sulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 827825
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C15H21N3O4S/c19-15(20)13-11-18(10-12(13)14-6-2-3-7-16-14)23(21,22)17-8-4-1-5-9-17/h2-3,6-7,12-13H,1,4-5,8-11H2,(H,19,20)/t12-,13-/m1/s1
• InChIKey: QQKDWNWOHYYSEY-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(piperidine-1-sulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(piperidine-1-sulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(1-piperidinylsulfonyl)-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.71294
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6458069
• LogD (pH = 7.4): -3.2038646
• Log P: -0.8688148
• Molar Refractivity: 84.1321 cm^3
• Polarizability: 33.8116 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.67
• LOG S: -0.72
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 2