(3R,4S)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 493880
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)c2cc3c(cc2C)OCCO3)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C17H24N2O3/c1-3-4-12-9-19(10-14(12)18)17(20)13-8-16-15(7-11(13)2)21-5-6-22-16/h7-8,12,14H,3-6,9-10,18H2,1-2H3/t12-,14-/m0/s1
• InChIKey: SFSNWWRLILNBSB-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1624604
• LogD (pH = 7.4): -0.1644437
• Log P: 1.8174711
• Molar Refractivity: 85.0632 cm^3
• Polarizability: 32.92573 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.64
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3