(3aS,7aR)-5-methyl-2-(2-propyl-1,3-thiazole-4-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 515746
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: [C@]12(CN(C(=O)c3nc(sc3)CCC)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C16H23N3O3S/c1-3-4-13-17-12(8-23-13)14(20)19-7-11-5-6-18(2)9-16(11,10-19)15(21)22/h8,11H,3-7,9-10H2,1-2H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: BNSFJNCSXAKKGP-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-5-methyl-2-(2-propyl-1,3-thiazole-4-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-5-methyl-2-(2-propyl-1,3-thiazole-4-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-5-methyl-2-[(2-propyl-1,3-thiazol-4-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2746491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4878602
• LogD (pH = 7.4): -1.492309
• Log P: -1.4865806
• Molar Refractivity: 87.8042 cm^3
• Polarizability: 33.633396 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: 0.56
• LOG S: -2.14
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4