(3aS,6aS)-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 423036
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3sc(nc3cc1)C)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)sc(n2)C)C(=O)O
• InChI: InChI=1S/C19H23N3O3S/c1-3-6-21-8-14-9-22(11-19(14,10-21)18(24)25)17(23)13-4-5-15-16(7-13)26-12(2)20-15/h4-5,7,14H,3,6,8-11H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: XETURQODODKAAZ-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2-methyl-1,3-benzothiazol-6-yl)carbonyl]-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6576874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0650512
• LogD (pH = 7.4): -1.0608678
• Log P: -1.0603065
• Molar Refractivity: 99.3834 cm^3
• Polarizability: 39.227695 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.25
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4