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

• ChemBase ID: 419130
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)CC(N)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)CC(N)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,17)8-18-6-11(12(7-18)15(19)20)10-3-4-13-14(5-10)22-9-21-13/h3-5,11-12H,6-9,17H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: BAYAJPWIPOGSCD-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-amino-2-methylpropyl)-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-amino-2-methylpropyl)-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2-amino-2-methylpropyl)-4-(1,3-benzodioxol-5-yl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1077905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.191393
• LogD (pH = 7.4): -1.6398678
• Log P: -1.4220371
• Molar Refractivity: 80.9553 cm^3
• Polarizability: 32.217888 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.44
• LOG S: -4.73
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 4