(3R,4S)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 585798
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C19H23N3O3/c1-24-13-6-4-5-12(9-13)15-10-22(11-16(15)20)19(23)18-14-7-2-3-8-17(14)25-21-18/h4-6,9,15-16H,2-3,7-8,10-11,20H2,1H3/t15-,16+/m1/s1
• InChIKey: YFRFMTQWIRFQGA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0513115
• LogD (pH = 7.4): 0.28461456
• Log P: 1.8446561
• Molar Refractivity: 95.0045 cm^3
• Polarizability: 35.92619 Å^3
• Polar Surface Area: 81.59 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: 0.92
• LOG S: -2.48
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3