(3S,4S)-1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 550140
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(c2cc3c(OCO3)cc2)CC1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N2O4/c23-20(24)17-11-22(10-16(17)13-1-2-13)14-5-7-21(8-6-14)15-3-4-18-19(9-15)26-12-25-18/h3-4,9,13-14,16-17H,1-2,5-8,10-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: PIBCOYLCCOCRBM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.809044
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.59210354
• LogD (pH = 7.4): -0.5824715
• Log P: -0.58256626
• Molar Refractivity: 97.1505 cm^3
• Polarizability: 37.744915 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -6.3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4