N-[(1R,3R)-3-aminocyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

• ChemBase ID: 827132
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: c12cc(SCCC(=O)N[C@H]3C[C@H](N)CC3)ccc1OCCO2
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H22N2O3S/c17-11-1-2-12(9-11)18-16(19)5-8-22-13-3-4-14-15(10-13)21-7-6-20-14/h3-4,10-12H,1-2,5-9,17H2,(H,18,19)/t11-,12-/m1/s1
• InChIKey: AMJWMVOXILGASA-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.162225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0879233
• LogD (pH = 7.4): -1.538787
• Log P: 0.93085456
• Molar Refractivity: 87.023 cm^3
• Polarizability: 34.425007 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -2.79
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5