(3aS,6aR)-5-(1-benzothiophen-2-ylmethyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 667452
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1sc2c(c1)cccc2)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H21N3O2S/c25-21-24(10-8-16-6-3-4-9-22-16)18-13-23(14-19(18)26-21)12-17-11-15-5-1-2-7-20(15)27-17/h1-7,9,11,18-19H,8,10,12-14H2/t18-,19+/m0/s1
• InChIKey: MDFWHYYNTJXFGU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(1-benzothiophen-2-ylmethyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(1-benzothiophen-2-ylmethyl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(1-benzothien-2-ylmethyl)-3-[2-(2-pyridinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5046057
• LogD (pH = 7.4): 3.1098828
• Log P: 3.3897064
• Molar Refractivity: 103.6741 cm^3
• Polarizability: 41.88746 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.45
• LOG S: -3.59
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5