(3aR,6aR)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 377008
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: [C@]12([C@@H](CN(c3nc(cs3)CO)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1scc(n1)CO)C(=O)O
• InChI: InChI=1S/C14H21N3O4S/c1-21-3-2-16-4-10-5-17(9-14(10,8-16)12(19)20)13-15-11(6-18)7-22-13/h7,10,18H,2-6,8-9H2,1H3,(H,19,20)/t10-,14-/m1/s1
• InChIKey: STTDRBLZNOZULI-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5257561
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7832665
• LogD (pH = 7.4): -2.7887552
• Log P: -2.780898
• Molar Refractivity: 82.1751 cm^3
• Polarizability: 31.52298 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.26
• LOG S: -2.58
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 6