(3aS,6aS)-2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 681692
• Molecular Formular: C16H23N3O3S2
• Molecular Mass: 369.50212
• Monoisotopic Mass: 369.11808361
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSc1nc(cs1)C)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CSc1scc(n1)C)C(=O)O
• InChI: InChI=1S/C16H23N3O3S2/c1-3-4-18-5-12-6-19(10-16(12,9-18)14(21)22)13(20)8-24-15-17-11(2)7-23-15/h7,12H,3-6,8-10H2,1-2H3,(H,21,22)/t12-,16-/m0/s1
• InChIKey: WCAPYRHWDSDLSI-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3668458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7141429
• LogD (pH = 7.4): -1.712523
• Log P: -1.7119603
• Molar Refractivity: 94.8801 cm^3
• Polarizability: 36.905937 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.32
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6