(3aS,6aS)-2-cyclopropanecarbonyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 495391
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(c1sc(nn1)C)C2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)c1nnc(s1)C)C(=O)O)C1CC1
• InChI: InChI=1S/C14H18N4O3S/c1-8-15-16-13(22-8)18-5-10-4-17(11(19)9-2-3-9)6-14(10,7-18)12(20)21/h9-10H,2-7H2,1H3,(H,20,21)/t10-,14-/m0/s1
• InChIKey: OBWXHXQJFOSOLO-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclopropanecarbonyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclopropanecarbonyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylcarbonyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.206049
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3868426
• LogD (pH = 7.4): -3.1028712
• Log P: -0.07279182
• Molar Refractivity: 81.0718 cm^3
• Polarizability: 30.113289 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -2.48
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3