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

• ChemBase ID: 774042
• Molecular Formular: C23H24N4O2S
• Molecular Mass: 420.52726
• Monoisotopic Mass: 420.16199703
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc3c(nsn3)cc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H24N4O2S/c1-29-21-6-3-2-5-16(21)13-26-14-17-12-20(27-10-4-9-23(17,27)22(26)28)15-7-8-18-19(11-15)25-30-24-18/h2-3,5-8,11,17,20H,4,9-10,12-14H2,1H3/t17-,20-,23-/m0/s1
• InChIKey: QODSDBAVKXRHFB-NYDSKATKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1620773
• LogD (pH = 7.4): 2.880851
• Log P: 3.3911705
• Molar Refractivity: 116.3615 cm^3
• Polarizability: 45.860085 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.42
• LOG S: -3.14
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3