(3S,4R)-1-(azepane-1-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 362693
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)N1CCCCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C16H23N3O4S/c20-16(21)15-12-19(11-14(15)13-6-5-7-17-10-13)24(22,23)18-8-3-1-2-4-9-18/h5-7,10,14-15H,1-4,8-9,11-12H2,(H,20,21)/t14-,15+/m0/s1
• InChIKey: KBVLBHMXJHBRAM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(azepane-1-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(azepane-1-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1-azepanylsulfonyl)-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8467784
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2313439
• LogD (pH = 7.4): -2.8345883
• Log P: -0.65725714
• Molar Refractivity: 89.208 cm^3
• Polarizability: 35.641075 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: -0.11
• LOG S: -1.3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 2