(3S,4S)-1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 685167
• Molecular Formular: C18H17N3O5
• Molecular Mass: 355.34468
• Monoisotopic Mass: 355.11682066
• SMILES: N1(C(=O)Nc2cc3c(OCO3)cc2)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O5/c22-17(23)13-9-21(8-12(13)14-3-1-2-6-19-14)18(24)20-11-4-5-15-16(7-11)26-10-25-15/h1-7,12-13H,8-10H2,(H,20,24)(H,22,23)/t12-,13-/m1/s1
• InChIKey: JSZWHIDQXLEHDL-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1,3-benzodioxol-5-ylamino)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.481729
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6864508
• LogD (pH = 7.4): -2.1137717
• Log P: 0.16774346
• Molar Refractivity: 90.7197 cm^3
• Polarizability: 34.74014 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.11
• LOG S: -1.44
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 3