1-{3-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 522476
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c21-16-13-23(12-15(16)14-6-2-1-3-7-14)19(25)10-11-24-18-9-5-4-8-17(18)22-20(24)26/h1-9,15-16H,10-13,21H2,(H,22,26)/t15-,16+/m1/s1
• InChIKey: AKKIHSYGGAXMPR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{3-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5916684
• LogD (pH = 7.4): -0.2706242
• Log P: 1.3101599
• Molar Refractivity: 100.5381 cm^3
• Polarizability: 38.248882 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -3.2
• Polar Surface Area: 84.12 Å^2
• Rotatable Bonds: 4