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

• ChemBase ID: 834868
• Molecular Formular: C18H20N2OS
• Molecular Mass: 312.4292
• Monoisotopic Mass: 312.12963427
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc3c(c1)cccc3)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc2c(s1)cccc2
• InChI: InChI=1S/C18H20N2OS/c1-19-11-13-10-14(20-8-4-7-18(13,20)17(19)21)16-9-12-5-2-3-6-15(12)22-16/h2-3,5-6,9,13-14H,4,7-8,10-11H2,1H3/t13-,14-,18-/m0/s1
• InChIKey: SPYLALNDVOAXFZ-DEYYWGMASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5995927
• LogD (pH = 7.4): 0.89018315
• Log P: 2.6892037
• Molar Refractivity: 87.9275 cm^3
• Polarizability: 35.461945 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -2.45
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1