(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 584569
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: N1(C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O)C(=O)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O5/c1-20-6-4-12(5-7-20)18(22)21-9-14(15(10-21)19(23)24)13-2-3-16-17(8-13)26-11-25-16/h2-3,8,12,14-15H,4-7,9-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: QVEKFVKGSQDYCY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(1-methylpiperidin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.616092
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9240152
• LogD (pH = 7.4): -1.9337584
• Log P: -1.9212282
• Molar Refractivity: 93.946 cm^3
• Polarizability: 36.731884 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -3.26
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3