3-[(dimethylamino)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 782237
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1CC(CC1)(CN(C)C)O)c1cc2c(cc1C)OCCO2
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C17H24N2O4/c1-12-8-14-15(23-7-6-22-14)9-13(12)16(20)19-5-4-17(21,11-19)10-18(2)3/h8-9,21H,4-7,10-11H2,1-3H3
• InChIKey: BSTLDDYIDVJWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.697711
• LogD (pH = 7.4): -1.0997988
• Log P: 0.49830523
• Molar Refractivity: 87.696 cm^3
• Polarizability: 33.56678 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.2
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3