(3S,4S)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 707424
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1c(cc2c(c1)OCCO2)OC)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C18H25NO5/c1-3-4-12-9-19(11-14(12)18(20)21)10-13-7-16-17(8-15(13)22-2)24-6-5-23-16/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,20,21)/t12-,14-/m1/s1
• InChIKey: HSAHDPMPNZIATN-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9555638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.42219967
• LogD (pH = 7.4): -0.43341976
• Log P: -0.42184067
• Molar Refractivity: 89.3218 cm^3
• Polarizability: 35.061382 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -5.82
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6