(5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 422742
• Molecular Formular: C24H30N4O2S
• Molecular Mass: 438.5856
• Monoisotopic Mass: 438.20894722
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(nc1)N1CCCC1)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C24H30N4O2S/c1-30-19-7-4-6-17(12-19)15-27-16-18-13-20(28-11-5-8-24(18,28)22(27)29)21-14-25-23(31-21)26-9-2-3-10-26/h4,6-7,12,14,18,20H,2-3,5,8-11,13,15-16H2,1H3/t18-,20-,24-/m0/s1
• InChIKey: VPRSAIUQWPVAMX-WXVUKLJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(3-methoxybenzyl)-5-[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.72734404
• LogD (pH = 7.4): 2.4957619
• Log P: 3.236865
• Molar Refractivity: 122.3145 cm^3
• Polarizability: 46.95354 Å^3
• Polar Surface Area: 48.91 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: 3.32
• LOG S: -3.93
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4