(3aR,6aR)-2-(azepane-1-sulfonyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 439155
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CN(C2)CC=C)C(=O)O)N1CCCCCC1
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C16H27N3O4S/c1-2-7-17-10-14-11-19(13-16(14,12-17)15(20)21)24(22,23)18-8-5-3-4-6-9-18/h2,14H,1,3-13H2,(H,20,21)/t14-,16-/m1/s1
• InChIKey: XXGWDAHNRPYWDR-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(azepane-1-sulfonyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(azepane-1-sulfonyl)-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-allyl-5-(1-azepanylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2657669
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5373487
• LogD (pH = 7.4): -2.5815277
• Log P: -2.5372818
• Molar Refractivity: 92.0037 cm^3
• Polarizability: 36.701015 Å^3
• Polar Surface Area: 81.16 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: 0.52
• LOG S: -4.32
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3