(3S,4S)-1-[3-(N-methylmethanesulfonamido)propanoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 588610
• Molecular Formular: C15H21N3O5S
• Molecular Mass: 355.40934
• Monoisotopic Mass: 355.12019179
• SMILES: S(=O)(=O)(N(CCC(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)C)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H21N3O5S/c1-17(24(2,22)23)8-6-14(19)18-9-11(12(10-18)15(20)21)13-5-3-4-7-16-13/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,20,21)/t11-,12-/m1/s1
• InChIKey: AHBNEKVAYJBOPN-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(N-methylmethanesulfonamido)propanoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(N-methylmethanesulfonamido)propanoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[N-methyl-N-(methylsulfonyl)-beta-alanyl]-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5498867
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3015869
• LogD (pH = 7.4): -4.768583
• Log P: -2.4657865
• Molar Refractivity: 85.8216 cm^3
• Polarizability: 34.28416 Å^3
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.35
• LOG S: -1.5
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 5